2,4-dichloro-N-(4-{[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]sulfonyl}phenyl)benzamide , CAS No.314284-92-9

CAS: 314284-92-9 Cat. No.: D1015878 Molecular Weight: 457.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=C(C=C(C=C3)Cl)Cl
• IUPAC Name: 2,4-dichloro-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]benzamide
• InChIKey: OQPSADRBGWNRIX-UHFFFAOYSA-N
• INCHI: 1S/C17H14Cl2N4O3S2/c1-2-15-21-22-17(27-15)23-28(25,26)12-6-4-11(5-7-12)20-16(24)13-8-3-10(18)9-14(13)19/h3-9H,2H2,1H3,(H,20,24)(H,22,23)
• Molecular Weight: 457.400

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: 2-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Benzenesulfonamides Benzamides Benzenesulfonyl compounds Benzoyl derivatives Dichlorobenzenes Aryl chlorides Organosulfonamides Vinylogous halides Thiadiazoles Aminosulfonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Benzenesulfonamide - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzamide - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoyl - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Azole - Heteroaromatic compound - Vinylogous halide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Thiadiazole - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic 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: 457.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 455.988 Da
• Monoisotopic Mass: 455.988 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 641.000
• 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