N-(2-benzoyl-4-bromophenyl)-N,4-dimethylbenzenesulfonamide , CAS No.94863-99-7

CAS: 94863-99-7 Cat. No.: N960661 Molecular Weight: 444.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)N(C)C2=C(C=C(C=C2)Br)C(=O)C3=CC=CC=C3
• IUPAC Name: N-(2-benzoyl-4-bromophenyl)-N,4-dimethylbenzenesulfonamide
• InChIKey: UEBMXMMHNIKHMW-UHFFFAOYSA-N
• INCHI: 1S/C21H18BrNO3S/c1-15-8-11-18(12-9-15)27(25,26)23(2)20-13-10-17(22)14-19(20)21(24)16-6-4-3-5-7-16/h3-14H,1-2H3
• Molecular Weight: 444.300

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones N,N-disubstituted p-toluenesulfonamides Diphenylmethanes Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Benzoyl derivatives Bromobenzenes Organosulfonamides Aryl bromides Vinylogous amides Aminosulfonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - N,n-disubstituted p-toluenesulfonamide - P-toluenesulfonamide - Benzenesulfonamide - Tosyl compound - Sulfanilide - Benzenesulfonyl group - Benzoyl - Aryl ketone - Bromobenzene - Toluene - Halobenzene - Aryl halide - Aryl bromide - Organosulfonic acid amide - Vinylogous amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ketone - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 444.300 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 443.019 Da
• Monoisotopic Mass: 443.019 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 603.000
• 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