N-(4-{[(4-fluorophenyl)sulfonyl]amino}phenyl)acetamide , CAS No.349401-78-1

CAS: 349401-78-1 Cat. No.: N965164 Molecular Weight: 308.330

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)F
• IUPAC Name: N-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetamide
• InChIKey: XDPZXZLBGSPYNV-UHFFFAOYSA-N
• INCHI: 1S/C14H13FN2O3S/c1-10(18)16-12-4-6-13(7-5-12)17-21(19,20)14-8-2-11(15)3-9-14/h2-9,17H,1H3,(H,16,18)
• Molecular Weight: 308.330

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: Benzenesulfonamides Acetanilides N-acetylarylamines Benzenesulfonyl compounds Fluorobenzenes Organosulfonamides Aryl fluorides Aminosulfonyl compounds Acetamides Secondary carboxylic acid amides Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - Benzenesulfonamide - Sulfanilide - Anilide - Benzenesulfonyl group - N-acetylarylamine - N-arylamide - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Organosulfonic acid amide - Acetamide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur 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: 308.330 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 308.063 Da
• Monoisotopic Mass: 308.063 Da
• Topological Polar Surface Area: 83.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 447.000
• 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