N-(3-chloro-4-cyanophenyl)methanesulfonamide , CAS No.53313-04-5

CAS: 53313-04-5 Cat. No.: N969094 Molecular Weight: 230.670

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)NC1=CC(=C(C=C1)C#N)Cl
• IUPAC Name: N-(3-chloro-4-cyanophenyl)methanesulfonamide
• InChIKey: SFGGYLRBEPTSDS-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClN2O2S/c1-14(12,13)11-7-3-2-6(5-10)8(9)4-7/h2-4,11H,1H3
• Molecular Weight: 230.670

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzonitriles Chlorobenzenes Organosulfonamides Organic sulfonamides Aryl chlorides Aminosulfonyl compounds Nitriles Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfanilide - Benzonitrile - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organic sulfonic acid amide - Organosulfonic acid amide - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Nitrile - Carbonitrile - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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: 230.670 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 229.992 Da
• Monoisotopic Mass: 229.992 Da
• Topological Polar Surface Area: 78.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 340.000
• 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