N-{4-[(4-sulfamoylphenyl)sulfamoyl]phenyl}benzamide , CAS No.433312-50-6

CAS: 433312-50-6 Cat. No.: N983291 Peso molecular: 431.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)S(=O)(=O)N
• IUPAC Name: N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]benzamide
• InChIKey: MBZCBKBPPISJLQ-UHFFFAOYSA-N
• INCHI: 1S/C19H17N3O5S2/c20-28(24,25)17-10-8-16(9-11-17)22-29(26,27)18-12-6-15(7-13-18)21-19(23)14-4-2-1-3-5-14/h1-13,22H,(H,21,23)(H2,20,24,25)
• Peso molecular: 431.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Benzamides Benzoyl derivatives Organosulfonamides Aminosulfonyl compounds Secondary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Benzenesulfonamide - Sulfanilide - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 431.500 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 431.061 Da
• Monoisotopic Mass: 431.061 Da
• Topological Polar Surface Area: 152.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 751.000
• 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