4-methoxy-N-{4-[(4-sulfamoylphenyl)sulfamoyl]phenyl}benzamide , CAS No.433254-01-4

CAS: 433254-01-4 Cat. No.: M967947 Peso molecular: 461.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=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: 4-methoxy-N-[4-[(4-sulfamoylphenyl)sulfamoyl]phenyl]benzamide
• InChIKey: MNAGSEVXAAEGGL-UHFFFAOYSA-N
• INCHI: 1S/C20H19N3O6S2/c1-29-17-8-2-14(3-9-17)20(24)22-15-4-12-19(13-5-15)31(27,28)23-16-6-10-18(11-7-16)30(21,25)26/h2-13,23H,1H3,(H,22,24)(H2,21,25,26)
• Peso molecular: 461.500

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 Benzamides Benzenesulfonyl compounds Anisoles Phenoxy compounds Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Secondary carboxylic acid amides Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Benzenesulfonamide - Sulfanilide - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Organosulfonic acid amide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organosulfur compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organonitrogen 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: 461.500 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 461.072 Da
• Monoisotopic Mass: 461.072 Da
• Topological Polar Surface Area: 161.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 797.000
• 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