2,4-dichloro-N-[5-cyano-2-(methylsulfanyl)phenyl]benzenecarboxamide , CAS No.303147-20-8

CAS: 303147-20-8 Cat. No.: D1269526 Molecular Weight: 337.23 PubChem CID: 1471745

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CSC1=C(C=C(C=C1)C#N)NC(=O)C2=C(C=C(C=C2)Cl)Cl
• IUPAC Name: 2,4-dichloro-N-(5-cyano-2-methylsulfanylphenyl)benzamide
• InChIKey: WFTCKUMGYLMESQ-UHFFFAOYSA-N
• INCHI: 1S/C15H10Cl2N2OS/c1-21-14-5-2-9(8-18)6-13(14)19-15(20)11-4-3-10(16)7-12(11)17/h2-7H,1H3,(H,19,20)
• Isomeric SMILES: CSC1=C(C=C(C=C1)C#N)NC(=O)C2=C(C=C(C=C2)Cl)Cl
• PubChem CID: 1471745
• Molecular Weight: 337.23

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: 2-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Benzamides Thiophenol ethers Benzonitriles Benzoyl derivatives Dichlorobenzenes Alkylarylthioethers Aryl chlorides Vinylogous halides Secondary carboxylic acid amides Sulfenyl compounds Nitriles Organic oxides Organochlorides Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - 1,3-dichlorobenzene - Thiophenol ether - Aryl thioether - Benzoyl - Benzonitrile - Chlorobenzene - Halobenzene - Alkylarylthioether - Aryl chloride - Aryl halide - Vinylogous 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 - Organonitrogen compound - Organopnictogen compound - Organic oxide - Organohalogen compound - Organochloride - 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: 337.200 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 335.989 Da
• Monoisotopic Mass: 335.989 Da
• Topological Polar Surface Area: 78.200 Ų
• Heavy Atom Count: 21
• 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