2,4-dichloro-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide , CAS No.313404-93-2

CAS: 313404-93-2 Cat. No.: D956036 Molecular Weight: 453.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=NC=NC(=C1)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-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
• InChIKey: LKXUJMFRFSNIBB-UHFFFAOYSA-N
• INCHI: 1S/C18H14Cl2N4O4S/c1-28-17-9-16(21-10-22-17)24-29(26,27)13-5-3-12(4-6-13)23-18(25)14-7-2-11(19)8-15(14)20/h2-10H,1H3,(H,23,25)(H,21,22,24)
• Molecular Weight: 453.300

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 Benzenesulfonyl compounds Benzamides Dichlorobenzenes Benzoyl derivatives Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Organosulfonamides Imidolactams Aryl chlorides Vinylogous halides Aminosulfonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzenesulfonamide - Benzoic acid or derivatives - Benzenesulfonyl group - Benzamide - Benzoyl - 1,3-dichlorobenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Pyrimidine - Imidolactam - Organosulfonic acid amide - Aryl halide - Aryl chloride - Heteroaromatic compound - Vinylogous halide - Aminosulfonyl compound - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Organonitrogen compound - Organic oxide - Organochloride - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic oxygen compound - Organohalogen 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: 453.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 452.011 Da
• Monoisotopic Mass: 452.011 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 655.000
• 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