N-[3-cyano-4-(phenylsulfanyl)phenyl]-3-(trifluoromethyl)benzenecarboxamide , CAS No.303147-77-5

CAS: 303147-77-5 Cat. No.: N977461 Peso molecular: 398.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)SC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)C(F)(F)F)C#N
• IUPAC Name: N-(3-cyano-4-phenylsulfanylphenyl)-3-(trifluoromethyl)benzamide
• InChIKey: MRGHORCMHILFME-UHFFFAOYSA-N
• INCHI: 1S/C21H13F3N2OS/c22-21(23,24)16-6-4-5-14(11-16)20(27)26-17-9-10-19(15(12-17)13-25)28-18-7-2-1-3-8-18/h1-12H,(H,26,27)
• Peso molecular: 398.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Diarylthioethers Trifluoromethylbenzenes Benzamides Thiophenol ethers Benzoyl derivatives Benzonitriles Secondary carboxylic acid amides Sulfenyl compounds Nitriles Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Diarylthioether - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Aryl thioether - Benzonitrile - Benzoyl - Thiophenol ether - Carboxamide group - Secondary carboxylic acid amide - Thioether - Sulfenyl compound - Carboxylic acid derivative - Carbonitrile - Nitrile - Alkyl halide - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Alkyl fluoride - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 398.400 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 398.07 Da
• Monoisotopic Mass: 398.07 Da
• Topological Polar Surface Area: 78.200 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 582.000
• 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