N-(4-methoxyphenyl)-2-[(phenylsulfonyl)anilino]acetamide - ≥90% , CAS No.339103-43-4

CAS: 339103-43-4 Cat. No.: N940327 Molecular Weight: 396.500

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NC(=O)CN(C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3
• IUPAC Name: 2-[N-(benzenesulfonyl)anilino]-N-(4-methoxyphenyl)acetamide
• InChIKey: JVJOUYXWCGIXPL-UHFFFAOYSA-N
• INCHI: 1S/C21H20N2O4S/c1-27-19-14-12-17(13-15-19)22-21(24)16-23(18-8-4-2-5-9-18)28(25,26)20-10-6-3-7-11-20/h2-15H,16H2,1H3,(H,22,24)
• Molecular Weight: 396.500

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: Alpha amino acids and derivatives Benzenesulfonamides Methoxyanilines Anilides Benzenesulfonyl compounds Phenoxy compounds N-arylamides Methoxybenzenes Anisoles Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Secondary carboxylic acid amides Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Methoxyaniline - Anilide - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - N-arylamide - Alkyl aryl ether - Organosulfonic acid amide - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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: 396.500 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 396.114 Da
• Monoisotopic Mass: 396.114 Da
• Topological Polar Surface Area: 84.100 Ų
• Heavy Atom Count: 28
• 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