N-(4-acetylphenyl)-4-(2-methylphenoxy)benzenesulfonamide , CAS No.667913-52-2

CAS: 667913-52-2 Cat. No.: N950893 Molecular Weight: 381.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=CC=C1OC2=CC=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)C(=O)C
• IUPAC Name: N-(4-acetylphenyl)-4-(2-methylphenoxy)benzenesulfonamide
• InChIKey: DIKUXHDGDVJEQH-UHFFFAOYSA-N
• INCHI: 1S/C21H19NO4S/c1-15-5-3-4-6-21(15)26-19-11-13-20(14-12-19)27(24,25)22-18-9-7-17(8-10-18)16(2)23/h3-14,22H,1-2H3
• Molecular Weight: 381.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Alkyl-phenylketones Diarylethers Sulfanilides Benzenesulfonamides Acetophenones Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Aryl alkyl ketones Benzoyl derivatives Toluenes Organosulfonamides Aminosulfonyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Diphenylether - Diaryl ether - Benzenesulfonamide - Sulfanilide - Acetophenone - Phenylketone - Benzenesulfonyl group - Phenoxy compound - Benzoyl - Phenol ether - Aryl alkyl ketone - Aryl ketone - Toluene - Organosulfonic acid amide - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Ketone - Ether - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - 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 diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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: 381.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 381.103 Da
• Monoisotopic Mass: 381.103 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 584.000
• 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