N-{4-[(isobutylamino)sulfonyl]phenyl}acetamide , CAS No.72225-62-8

CAS: 72225-62-8 Cat. No.: N929067 Molecular Weight: 270.350

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)CNS(=O)(=O)C1=CC=C(C=C1)NC(=O)C
• IUPAC Name: N-[4-(2-methylpropylsulfamoyl)phenyl]acetamide
• InChIKey: SHKMHIQWABTESU-UHFFFAOYSA-N
• INCHI: 1S/C12H18N2O3S/c1-9(2)8-13-18(16,17)12-6-4-11(5-7-12)14-10(3)15/h4-7,9,13H,8H2,1-3H3,(H,14,15)
• Molecular Weight: 270.350

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Acetanilides N-acetylarylamines Benzenesulfonyl compounds Organosulfonamides Aminosulfonyl compounds Acetamides Secondary carboxylic acid amides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acetanilide - Benzenesulfonamide - N-acetylarylamine - Benzenesulfonyl group - Anilide - N-arylamide - 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 - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 270.350 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 270.104 Da
• Monoisotopic Mass: 270.104 Da
• Topological Polar Surface Area: 83.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 365.000
• 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