N-(3-bromophenyl)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)acetamide , CAS No.722465-57-8

CAS: 722465-57-8 Cat. No.: N946186 Peso molecular: 330.200

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(=O)N(C1CS(=O)(=O)C=C1)C2=CC(=CC=C2)Br
• IUPAC Name: N-(3-bromophenyl)-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
• InChIKey: HUBBWLKKJRRKRI-UHFFFAOYSA-N
• INCHI: 1S/C12H12BrNO3S/c1-9(15)14(11-4-2-3-10(13)7-11)12-5-6-18(16,17)8-12/h2-7,12H,8H2,1H3
• Peso molecular: 330.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Acetanilides
          • Level6 Haloacetanilides
            • Level7 M-haloacetanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Acetanilides - Haloacetanilides
• Direct Parent: M-haloacetanilides
• Alternative Parents: Bromobenzenes Aryl bromides Tertiary carboxylic acid amides Sulfones Dihydrothiophenes Acetamides Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: M-haloacetanilide - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - 2,3-dihydrothiophene - Acetamide - Sulfone - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as m-haloacetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group, which is in turn meta-substituted with a halogen atom.
• 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

Propiedades químicas y físicas

• Peso molecular: 330.200 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 328.972 Da
• Monoisotopic Mass: 328.972 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 454.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1