N-(2-acetylphenyl)-4-methoxybenzenesulfonamide - ≥90% , CAS No.107506-24-1

CAS: 107506-24-1 Cat. No.: N969637 Molecular Weight: 305.35 PubChem CID: 2767190

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CC=CC=C1NS(=O)(=O)C2=CC=C(C=C2)OC
• IUPAC Name: N-(2-acetylphenyl)-4-methoxybenzenesulfonamide
• InChIKey: HWZNOKQGZVCBHY-UHFFFAOYSA-N
• INCHI: 1S/C15H15NO4S/c1-11(17)14-5-3-4-6-15(14)16-21(18,19)13-9-7-12(20-2)8-10-13/h3-10,16H,1-2H3
• Isomeric SMILES: CC(=O)C1=CC=CC=C1NS(=O)(=O)C2=CC=C(C=C2)OC
• PubChem CID: 2767190
• Molecular Weight: 305.35

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 Phenoxy compounds Methoxybenzenes Anisoles Benzoyl derivatives Aryl alkyl ketones Alkyl aryl ethers Organosulfonamides Vinylogous amides Aminosulfonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzenesulfonamide - Sulfanilide - Acetophenone - Benzenesulfonyl group - Benzoyl - Phenoxy compound - Phenol ether - Aryl alkyl ketone - Methoxybenzene - Anisole - Alkyl aryl ether - Organosulfonic acid amide - Benzenoid - Monocyclic benzene moiety - Aminosulfonyl compound - Sulfonyl - Vinylogous amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Ether - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - 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: 305.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 305.072 Da
• Monoisotopic Mass: 305.072 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 449.000
• 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