3-bromo-N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}-4-methylbenzamide , CAS No.443668-66-4

CAS: 443668-66-4 Cat. No.: B958872 Molecular Weight: 475.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC(=CC(=N3)C)C)Br
• IUPAC Name: 3-bromo-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-methylbenzamide
• InChIKey: RXWGRYUKPVIRML-UHFFFAOYSA-N
• INCHI: 1S/C20H19BrN4O3S/c1-12-4-5-15(11-18(12)21)19(26)24-16-6-8-17(9-7-16)29(27,28)25-20-22-13(2)10-14(3)23-20/h4-11H,1-3H3,(H,24,26)(H,22,23,25)
• Molecular Weight: 475.400

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: 3-halobenzoic acids and derivatives Benzenesulfonamides p-Toluamides Benzamides Benzenesulfonyl compounds Benzoyl derivatives Bromobenzenes Pyrimidines and pyrimidine derivatives Organosulfonamides Aryl bromides Aminosulfonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzenesulfonamide - Benzamide - Benzenesulfonyl group - P-toluamide - Toluamide - Benzoic acid or derivatives - Benzoyl - Halobenzene - Toluene - Bromobenzene - Aryl halide - Aryl bromide - Organosulfonic acid amide - Pyrimidine - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Aromatic heteromonocyclic 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: 475.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 474.036 Da
• Monoisotopic Mass: 474.036 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 653.000
• 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