N4-SUCCINOYLSULFANILAMIDE - ≥95% , CAS No.3563-14-2

CAS: 3563-14-2 Cat. No.: N169869 Molecular Weight: 272.282

GRADE & PURITY ≥95%

Synonyms

NSC30143 | NSC-30143 | Sulfasuccinamidum | AKOS000483714 | Tox21_111958_1 | EINECS 222-632-8 | HMS547D02 | 4-Oxo-4-((4-sulfamoylphenyl)amino)butanoicacid | Oprea1_021338 | CBMicro_014120 | DTXSID5046275 | MLS001032025 | AS-75718 | Sulfasuccinamida | Sulfa

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

NSC30143 | NSC-30143 | Sulfasuccinamidum | AKOS000483714 | Tox21_111958_1 | EINECS 222-632-8 | HMS547D02 | 4-Oxo-4-((4-sulfamoylphenyl)amino)butanoicacid | Oprea1_021338 | CBMicro_014120 | DTXSID5046275 | MLS001032025 | AS-75718 | Sulfasuccinamida | Sulfa

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488183400
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183400
• Canonical Smiles: C1=CC(=CC=C1NC(=O)CCC(=O)O)S(=O)(=O)N
• IUPAC Name: 4-oxo-4-(4-sulfamoylanilino)butanoic acid
• InChIKey: RXXXPZYBZLDQKP-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2O5S/c11-18(16,17)8-3-1-7(2-4-8)12-9(13)5-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)(H2,11,16,17)
• Isomeric SMILES: C1=CC(=CC=C1NC(=O)CCC(=O)O)S(=O)(=O)N
• Molecular Weight: 272.282
• Reaxy-Rn: 3533466
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3533466&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Anilides N-arylamides Organosulfonamides Fatty amides Aminosulfonyl compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Anilide - Benzenesulfonyl group - N-arylamide - Fatty amide - Organosulfonic acid amide - Fatty acyl - Aminosulfonyl compound - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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

Associated Targets(Human)

CA1 Tclin Carbonic anhydrase 1 (1 Activities)

Discover Target: CA1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA2 Tclin Carbonic anhydrase 2 (1 Activities)

Discover Target: CA2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA4 Tclin Carbonic anhydrase 4 (1 Activities)

Discover Target: CA4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA12 Tclin Carbonic anhydrase 12 (1 Activities)

Discover Target: CA12

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA14 Tclin Carbonic anhydrase 14 (1 Activities)

Discover Target: CA14

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA9 Tclin Carbonic anhydrase 9 (1 Activities)

Discover Target: CA9

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

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

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

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

CA14 Tclin Carbonic anhydrase XIV (1305 Activities)

Discover Target: CA14

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

CA12 Tclin Carbonic anhydrase XII (6231 Activities)

Discover Target: CA12

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

CA9 Tclin Carbonic anhydrase IX (8255 Activities)

Discover Target: CA9

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

HT-29 (80576 Activities)

Explore this target

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

MDA-MB-231 (73002 Activities)

Explore this target

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

Associated Targets(non-human)

CA4 Carbonic anhydrase IV (1713 Activities)

Discover Target: CA4

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 272.280 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 272.047 Da
• Monoisotopic Mass: 272.047 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 406.000
• 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

References

1. Tong He, Peng Lei Cui, Shuai Zhang, Yu Hang Fan, Qiu Shi Jin, Jian Ping Wang.  (2023)  Development of a receptor based signal amplified fluorescence polarization assay for multi-detection of 35 sulfonamides in pork.  Food Chemistry-X,      [PMID:37780256] [10.1016/j.fochx.2023.100867]

2. Su Han Wang, Jian Ping Wang, Ning Peng Wu.  (2022)  Determination of 35 sulfonamides in pork by magnetic molecularly imprinted polymer-based dispersive solid-phase extraction and ultra-performance liquid chromatography photodiode array method.  JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE,  103  (4): (1954-1963).  [PMID:36347630] [10.1002/jsfa.12324]

3. Tong He, Jing Liu, Jian Ping Wang.  (2022)  Evolution of a natural dihydropteroate synthase and development of a signal amplified fluorescence method for detection of 44 sulfonamides in milk.  ANALYTICA CHIMICA ACTA,      [PMID:36328719] [10.1016/j.aca.2022.340481]

4. Tong He, Peng Lei Cui, Jing Liu, Cheng Feng, Jian Ping Wang.  (2022)  Production of a Natural Dihydropteroate Synthase and Development of a Signal-Amplified Pseudo-Immunoassay for the Determination of Sulfonamides in Pork.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:35225617] [10.1021/acs.jafc.2c00337]