N-Methyl-p-toluenesulfonamide - ≥98%(HPLC) , CAS No.640-61-9

CAS: 640-61-9 Cat. No.: M130028 Peso molecular: 185.24 Beilstein Registry Number: 974222 Número EC: 211-366-8

GRADE & PURITY ≥98%(HPLC)

Synonyms

N,4-DIMETHYLBENZENESULFONAMIDE | (p-Tolylsulfonyl)methylamine | p-Toluene-N-methylsulfonamide | MLS000530144 | Benzenesulfonamide, N,4-dimethyl- | p-Toluenesulfonamide, N-methyl- | n-methylp-toluenesulfonamide

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

N, 4-DIMETHYLBENZENESULFONAMIDE | (p-Tolylsulfonyl)methylamine | p-Toluene-N-methylsulfonamide | MLS000530144 | Benzenesulfonamide, N, 4-dimethyl- | p-Toluenesulfonamide, N-methyl- | n-methylp-toluenesulfonamide

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 488181696
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181696
• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)NC
• IUPAC Name: N,4-dimethylbenzenesulfonamide
• InChIKey: GWLOGZRVYXAHRE-UHFFFAOYSA-N
• INCHI: 1S/C8H11NO2S/c1-7-3-5-8(6-4-7)12(10,11)9-2/h3-6,9H,1-2H3
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC
• WGK Alemania: 3
• Peso molecular: 185.24
• Beilstein: 974222
• Reaxy-Rn: 974222
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=974222&ln=

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 Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-toluenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - 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: Not available

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)

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

Discover Target: GAA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)

Discover Target: RGS4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)

Discover Target: RAPGEF3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Punto de fusión (°C): 77.0-82.0°C
• Peso molecular: 185.250 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 185.051 Da
• Monoisotopic Mass: 185.051 Da
• Topological Polar Surface Area: 54.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 222.000
• 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]