N-(2-acetylphenyl)-2-chlorobenzenesulfonamide , CAS No.303152-42-3

CAS: 303152-42-3 Cat. No.: N945986 Molecular Weight: 309.77 PubChem CID: 2767178

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CC=CC=C1NS(=O)(=O)C2=CC=CC=C2Cl
• IUPAC Name: N-(2-acetylphenyl)-2-chlorobenzenesulfonamide
• InChIKey: YYEHGTCFLMYWQI-UHFFFAOYSA-N
• INCHI: 1S/C14H12ClNO3S/c1-10(17)11-6-2-4-8-13(11)16-20(18,19)14-9-5-3-7-12(14)15/h2-9,16H,1H3
• Isomeric SMILES: CC(=O)C1=CC=CC=C1NS(=O)(=O)C2=CC=CC=C2Cl
• PubChem CID: 2767178
• Molecular Weight: 309.77

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Sulfanilides Benzenesulfonamides Acetophenones Benzenesulfonyl compounds Aryl alkyl ketones Benzoyl derivatives Chlorobenzenes Organosulfonamides Aryl chlorides Vinylogous amides Aminosulfonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzenesulfonamide - Sulfanilide - Acetophenone - Benzenesulfonyl group - Aryl alkyl ketone - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Vinylogous amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 309.800 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 309.023 Da
• Monoisotopic Mass: 309.023 Da
• Topological Polar Surface Area: 71.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 446.000
• 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