N-(2-benzoyl-4-bromophenyl)-3-benzenesulfonamidopropanamide , CAS No.381679-70-5

CAS: 381679-70-5 Cat. No.: N938133 Molecular Weight: 487.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Br)NC(=O)CCNS(=O)(=O)C3=CC=CC=C3
• IUPAC Name: 3-(benzenesulfonamido)-N-(2-benzoyl-4-bromophenyl)propanamide
• InChIKey: LJPBODVMELOHHW-UHFFFAOYSA-N
• INCHI: 1S/C22H19BrN2O4S/c23-17-11-12-20(19(15-17)22(27)16-7-3-1-4-8-16)25-21(26)13-14-24-30(28,29)18-9-5-2-6-10-18/h1-12,15,24H,13-14H2,(H,25,26)
• Molecular Weight: 487.400

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 Diphenylmethanes Beta amino acids and derivatives Benzenesulfonamides Benzenesulfonyl compounds Anilides N-arylamides Benzoyl derivatives Bromobenzenes Organosulfonamides Aryl bromides Aminosulfonyl compounds Vinylogous amides Secondary carboxylic acid amides Organobromides Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Beta amino acid or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Anilide - N-arylamide - Aryl ketone - Benzoyl - Halobenzene - Bromobenzene - Organosulfonic acid amide - Aryl halide - Aryl bromide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Vinylogous amide - Secondary carboxylic acid amide - Carboxamide group - Ketone - Carboxylic acid derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organobromide - 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: 487.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 486.025 Da
• Monoisotopic Mass: 486.025 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 682.000
• 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