3,4-difluoro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide , CAS No.303797-95-7

CAS: 303797-95-7 Cat. No.: D1246637 Peso molecular: 395.4

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1NC(=O)C2=CC(=C(C=C2)F)F)S(=O)(=O)NC3=NC=CS3
• IUPAC Name: 3,4-difluoro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
• InChIKey: CIQUIPLBXFWBPQ-UHFFFAOYSA-N
• INCHI: 1S/C16H11F2N3O3S2/c17-13-6-1-10(9-14(13)18)15(22)20-11-2-4-12(5-3-11)26(23,24)21-16-19-7-8-25-16/h1-9H,(H,19,21)(H,20,22)
• Peso molecular: 395.4

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: 3-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives Benzenesulfonamides Benzamides Benzenesulfonyl compounds Benzoyl derivatives Fluorobenzenes Organosulfonamides Aryl fluorides Thiazoles Aminosulfonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Benzenesulfonamide - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzamide - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoyl - Halobenzene - Fluorobenzene - Aryl fluoride - Aryl halide - Organosulfonic acid amide - Azole - Heteroaromatic compound - Thiazole - Sulfonyl - Aminosulfonyl compound - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic 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: 395.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 395.021 Da
• Monoisotopic Mass: 395.021 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 594.000
• 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