4-chloro-N-(3-sulfamoylphenyl)benzamide - ≥95% , CAS No.303019-71-8

CAS: 303019-71-8 Cat. No.: C1011895 Molecular Weight: 310.760

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)S(=O)(=O)N)NC(=O)C2=CC=C(C=C2)Cl
• IUPAC Name: 4-chloro-N-(3-sulfamoylphenyl)benzamide
• InChIKey: ZAANCINOCXNPIP-UHFFFAOYSA-N
• INCHI: 1S/C13H11ClN2O3S/c14-10-6-4-9(5-7-10)13(17)16-11-2-1-3-12(8-11)20(15,18)19/h1-8H,(H,16,17)(H2,15,18,19)
• Molecular Weight: 310.760

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzenesulfonamides 4-halobenzoic acids and derivatives Benzenesulfonyl compounds Benzamides Benzoyl derivatives Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Secondary carboxylic acid amides Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzenesulfonamide - Benzoic acid or derivatives - Benzenesulfonyl group - Benzamide - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Organosulfonic acid amide - Aryl halide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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

Chemical and Physical Properties

• Molecular Weight: 310.760 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 310.018 Da
• Monoisotopic Mass: 310.018 Da
• Topological Polar Surface Area: 97.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 441.000
• 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