N-(3-acetylphenyl)-N-(methylsulfonyl)glycine , CAS No.827007-49-8

CAS: 827007-49-8 Cat. No.: N1015897 Molecular Weight: 271.290

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CC(=CC=C1)N(CC(=O)O)S(=O)(=O)C
• IUPAC Name: 2-(3-acetyl-N-methylsulfonylanilino)acetic acid
• InChIKey: NEXYRDUXUMKDFQ-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO5S/c1-8(13)9-4-3-5-10(6-9)12(7-11(14)15)18(2,16)17/h3-6H,7H2,1-2H3,(H,14,15)
• Molecular Weight: 271.290

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 Alpha amino acids and derivatives Acetophenones Benzoyl derivatives Aryl alkyl ketones Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Alpha-amino acid or derivatives - Sulfanilide - Acetophenone - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - Organic sulfonic acid amide - Organosulfonic acid amide - Benzenoid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxide - 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: 271.290 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 271.051 Da
• Monoisotopic Mass: 271.051 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 425.000
• 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