p-Toluenesulfonamide - AR, ≥98% , CAS No.70-55-3

CAS: 70-55-3 Cat. No.: T102876 Peso molecular: 171.22 Beilstein Registry Number: 472689 Número EC: 200-741-1

GRADE & PURITY AR, ≥98%

Synonyms

EINECS 200-741-1 | CAS-70-55-3 | AE-562/40173366 | NSC-9908 | Paratoulene sulfonamide | p-toluenesulfonic amide | 4-Toluenesulfonic acid, amide | p-methyl-benzene sulfonamide | para-toluen sulphonamide | Benzenesulfonamide, 4-methyl- | p-Toluenesulfonamid

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

EINECS 200-741-1 | CAS-70-55-3 | AE-562/40173366 | NSC-9908 | Paratoulene sulfonamide | p-toluenesulfonic amide | 4-Toluenesulfonic acid, amide | p-methyl-benzene sulfonamide | para-toluen sulphonamide | Benzenesulfonamide, 4-methyl- | p-Toluenesulfonamid

Especificaciones y pureza

AR, ≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

AR

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488180035
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180035
• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)N
• IUPAC Name: 4-methylbenzenesulfonamide
• InChIKey: LMYRWZFENFIFIT-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)N
• WGK Alemania: 1
• RTECS: XT5075000
• Peso molecular: 171.22
• Beilstein: 472689

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds
• Direct Parent: P-toluenesulfonamides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Organosulfonamides Aminosulfonyl compounds Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group.
• External Descriptors: sulfonamide

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

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ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

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TYR Tclin Tyrosinase (717 Activities)

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TNF Tclin TNF-alpha (1897 Activities)

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CA3 Tclin Carbonic anhydrase III (753 Activities)

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CA6 Tclin Carbonic anhydrase VI (993 Activities)

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CA1 Tclin Carbonic anhydrase I (13240 Activities)

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AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

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CA5B Tclin Carbonic anhydrase VB (957 Activities)

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CA5A Tclin Carbonic anhydrase VA (1168 Activities)

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MMP3 Tchem Matrix metalloproteinase 3 (3433 Activities)

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MMP8 Tchem Matrix metalloproteinase 8 (1942 Activities)

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CA12 Tclin Carbonic anhydrase XII (6231 Activities)

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CA9 Tclin Carbonic anhydrase IX (8255 Activities)

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MMP1 Tchem Matrix metalloproteinase-1 (7046 Activities)

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A498 (42825 Activities)

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ACHN (49357 Activities)

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CCRF-CEM (65223 Activities)

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COLO 205 (50209 Activities)

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DU-145 (51482 Activities)

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HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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K562 (73714 Activities)

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KM12 (47707 Activities)

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M14 (47487 Activities)

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MCF7 (126967 Activities)

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MOLT-4 (49676 Activities)

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OVCAR-3 (48710 Activities)

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OVCAR-5 (45555 Activities)

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OVCAR-8 (47708 Activities)

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PC-3 (62116 Activities)

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RPMI-8226 (44974 Activities)

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RXF 393 (41971 Activities)

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SF-295 (48000 Activities)

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SK-MEL-2 (46422 Activities)

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SK-MEL-5 (47095 Activities)

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SK-OV-3 (52876 Activities)

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SN12C (47755 Activities)

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SNB-19 (46794 Activities)

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TK-10 (45540 Activities)

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U-251 (51189 Activities)

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UACC-257 (46019 Activities)

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UACC-62 (47335 Activities)

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UO-31 (46270 Activities)

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786-0 (47912 Activities)

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A549 (127892 Activities)

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NCI/ADR-RES (33767 Activities)

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T47D (39041 Activities)

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EKVX (44102 Activities)

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NCI-H322M (45589 Activities)

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Objetivos asociados (no humanos)

Ca7 Carbonic anhydrase VII (3 Activities)

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Ca13 Carbonic anhydrase XIII (322 Activities)

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Nos2 Nitric oxide synthase, inducible (3573 Activities)

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Mmp2 Matrix metalloproteinase-2 (12 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Mmp9 Matrix metalloproteinase 9 (38 Activities)

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Carbonic anhydrase (69 Activities)

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Plasmodium falciparum (966862 Activities)

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lef Anthrax lethal factor (7585 Activities)

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cynT Carbonic anhydrase 1 (82 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Ca15 Carbonic anhydrase 15 (173 Activities)

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mtcA1 Uncharacterized protein Rv1284/MT1322 (182 Activities)

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Malassezia furfur (70 Activities)

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CA Alpha carbonic anhydrase (93 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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CAN2 Carbonic anhydrase 2 (140 Activities)

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Astrosclerin-3 (80 Activities)

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Malassezia pachydermatis (160 Activities)

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ca1 Delta carbonic anhydrase (40 Activities)

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1272966 AGAP002992-PA (40 Activities)

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Carbonic anhydrase, alpha family (44 Activities)

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Carbonate dehydratase (40 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water (3.16 mg/ml at 25 °C), alcohol, DMSO, methanol, and ethanol (at 20°C).
• Sensibilidad: Moisture sensitive.
• Punto de inflamación (°F): 395.6 °F
• Punto de inflamación (°C): 202 °C
• Punto de ebullición (°C): 214 °C/9.98 mmHg
• Punto de fusión (°C): 134-137°C
• Peso molecular: 171.220 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 171.035 Da
• Monoisotopic Mass: 171.035 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 209.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Yuehua Deng, Wei Luo, Zhiyong Zheng, Guixuan Wei, Shiyuan Liu, Yanbin Jiang, Huaiyu Yang.  (2023)  Prediction of co-amorphous formation using non-bonded interaction energy: Molecular dynamic simulation and experimental validation.  CHEMICAL ENGINEERING SCIENCE,      [PMID:] [10.1016/j.ces.2023.118618]

2. Jiayi Lu, Liping Chen, Zhonglin Luo, Biaobing Wang.  (2022)  A vanillin-containing DOPO-based compound for improving the flame retardancy of epoxy resin simultaneously with comparable transparency and mechanical property.  JOURNAL OF APPLIED POLYMER SCIENCE,  140  (9): (e53556).  [PMID:] [10.1002/app.53556]

3. Liping Chen, Qing Jiang, Zhonglin Luo, Biaobing Wang.  (2021)  Facile synthesis of a reactive P/N/S-containing compound toward highly effective flame retardancy of epoxy resin with high transparency and improved mechanical strength.  FIRE SAFETY JOURNAL,      [PMID:] [10.1016/j.firesaf.2021.103472]

4. Zengduo Cui, Xin Wang, Jiale Ding, Yunhe Zhang, Zhenhua Jiang, Xuefeng Li.  (2020)  Hyperbranched lutecium phthalocyanines grafted ethylenediamine@graphene oxide with enhanced nonlinear optical properties.  JOURNAL OF PORPHYRINS AND PHTHALOCYANINES,  24  (08): (1038-1046).  [PMID:] [10.1142/S1088424620500169]

5. Yüfang Wu, Xiaolu Zhang, Yanchao Di, Yu Kang, Li Bai.  (2017)  Solubility and Mixing Thermodynamics Properties of p-Toluenesulfonamide and o-Toluenesulfonamide in Seven Monosolvents at Different Temperatures.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.7b00714]

6. Ruzhen Zhao, Manxing Huo, Ziwen Ying, Lijuan Liu, Qifeng Wei, Xiulian Ren.  (2025)  An ion-pair extraction system constructed for the separation of lithium, magnesium and boron.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2025.134327]

7. Yilin Wang, Wenting Cheng, Yang Chen, Hailong Tian, Canhua Huang, Ka Li.  (2025)  Endoplasmic reticulum-mitochondria dual-targeting nanoplatform suppresses cancer stemness and enhances colorectal cancer immunotherapy.  JOURNAL OF CONTROLLED RELEASE,      [PMID:40945535] [10.1016/j.jconrel.2025.114230]