N-[3-cyano-4-[(4-methylphenyl)thio]phenyl]-4-fluorobenzamide , CAS No.306980-42-7

CAS: 306980-42-7 Cat. No.: N965609 Molecular Weight: 362.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)SC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C#N
• IUPAC Name: N-[3-cyano-4-(4-methylphenyl)sulfanylphenyl]-4-fluorobenzamide
• InChIKey: PXMCLQNRPDARBK-UHFFFAOYSA-N
• INCHI: 1S/C21H15FN2OS/c1-14-2-9-19(10-3-14)26-20-11-8-18(12-16(20)13-23)24-21(25)15-4-6-17(22)7-5-15/h2-12H,1H3,(H,24,25)
• Molecular Weight: 362.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Diarylthioethers 4-halobenzoic acids and derivatives Benzamides Thiophenol ethers Benzonitriles Benzoyl derivatives Toluenes Fluorobenzenes Aryl fluorides Secondary carboxylic acid amides Sulfenyl compounds Nitriles Organic oxides Organofluorides Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Diarylthioether - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Thiophenol ether - Aryl thioether - Benzoyl - Benzonitrile - Halobenzene - Toluene - Fluorobenzene - Aryl fluoride - Aryl halide - Secondary carboxylic acid amide - Carboxamide group - Sulfenyl compound - Thioether - Carboxylic acid derivative - Carbonitrile - Nitrile - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 362.400 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 362.089 Da
• Monoisotopic Mass: 362.089 Da
• Topological Polar Surface Area: 78.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 517.000
• 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