N-(3-chloro-2-methylphenyl)-4-ethoxybenzenesulfonamide , CAS No.694509-04-1

CAS: 694509-04-1 Cat. No.: N958846 Peso molecular: 325.800

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCOC1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=CC=C2)Cl)C
• IUPAC Name: N-(3-chloro-2-methylphenyl)-4-ethoxybenzenesulfonamide
• InChIKey: OPKGUGLIIPTPHZ-UHFFFAOYSA-N
• INCHI: 1S/C15H16ClNO3S/c1-3-20-12-7-9-13(10-8-12)21(18,19)17-15-6-4-5-14(16)11(15)2/h4-10,17H,3H2,1-2H3
• Peso molecular: 325.800

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Toluenes Chlorobenzenes Alkyl aryl ethers Organosulfonamides Aryl chlorides Aminosulfonyl compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Toluene - Organosulfonic acid amide - Aryl halide - Aryl chloride - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Ether - Organic oxide - Organonitrogen compound - Organochloride - Organohalogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 325.800 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 325.054 Da
• Monoisotopic Mass: 325.054 Da
• Topological Polar Surface Area: 63.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 415.000
• 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