N-(2-pyridinylmethyl)-4-[({[3-(trifluoromethyl)phenyl]sulfonyl}amino)methyl]benzamide , CAS No.690245-35-3

CAS: 690245-35-3 Cat. No.: N945512 Peso molecular: 449.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=NC(=C1)CNC(=O)C2=CC=C(C=C2)CNS(=O)(=O)C3=CC=CC(=C3)C(F)(F)F
• IUPAC Name: N-(pyridin-2-ylmethyl)-4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzamide
• InChIKey: ZOEORTFWWRCFHP-UHFFFAOYSA-N
• INCHI: 1S/C21H18F3N3O3S/c22-21(23,24)17-4-3-6-19(12-17)31(29,30)27-13-15-7-9-16(10-8-15)20(28)26-14-18-5-1-2-11-25-18/h1-12,27H,13-14H2,(H,26,28)
• Peso molecular: 449.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Trifluoromethylbenzenes Benzamides Benzenesulfonyl compounds Benzoyl derivatives Pyridines and derivatives Organosulfonamides Aminosulfonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Pyridine - Organosulfonic acid amide - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Alkyl halide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 449.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 449.102 Da
• Monoisotopic Mass: 449.102 Da
• Topological Polar Surface Area: 96.500 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 688.000
• 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