N4-Acetyl-N1-(2-methoxyphenyl)sulfanilamide , CAS No.19838-01-8

CAS: 19838-01-8 Cat. No.: N1037682 Molecular Weight: 320.400 EC Number: 631-180-4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2OC
• IUPAC Name: N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]acetamide
• InChIKey: WPBSECKAKWJQLM-UHFFFAOYSA-N
• INCHI: 1S/C15H16N2O4S/c1-11(18)16-12-7-9-13(10-8-12)22(19,20)17-14-5-3-4-6-15(14)21-2/h3-10,17H,1-2H3,(H,16,18)
• Molecular Weight: 320.400

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: Acetanilides Benzenesulfonamides N-acetylarylamines Methoxyanilines Benzenesulfonyl compounds Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Organosulfonamides Acetamides Aminosulfonyl compounds Secondary carboxylic acid amides Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - Benzenesulfonamide - Sulfanilide - N-acetylarylamine - Benzenesulfonyl group - Methoxyaniline - Anilide - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - N-arylamide - Alkyl aryl ether - Organosulfonic acid amide - Acetamide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - 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: 320.400 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 320.083 Da
• Monoisotopic Mass: 320.083 Da
• Topological Polar Surface Area: 92.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 466.000
• 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