N-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide , CAS No.1291486-52-6

CAS: 1291486-52-6 Cat. No.: N967575 Molecular Weight: 310.28 PubChem CID: 51042808

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CN2C=NN=C2C(=C1)S(=O)(=O)NC3=CC(=C(C=C3)F)F
• IUPAC Name: N-(3,4-difluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-8-sulfonamide
• InChIKey: AKQLXUCXKVTWLU-UHFFFAOYSA-N
• INCHI: 1S/C12H8F2N4O2S/c13-9-4-3-8(6-10(9)14)17-21(19,20)11-2-1-5-18-7-15-16-12(11)18/h1-7,17H
• Isomeric SMILES: C1=CN2C=NN=C2C(=C1)S(=O)(=O)NC3=CC(=C(C=C3)F)F
• PubChem CID: 51042808
• Molecular Weight: 310.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinesulfonamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinesulfonamides
• Alternative Parents: Sulfanilides Triazolopyridines Fluorobenzenes Organosulfonamides Aryl fluorides Triazoles Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridine-3-sulfonamide - Sulfanilide - Triazolopyridine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Azole - Heteroaromatic compound - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - 1,2,4-triazole - Sulfonyl - Triazole - Azacycle - Organonitrogen compound - Organofluoride - Organosulfur compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinesulfonamides. These are heterocyclic compounds containing a pyridine ring substituted by one or more sulfonamide groups.
• 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: 310.280 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 310.034 Da
• Monoisotopic Mass: 310.034 Da
• Topological Polar Surface Area: 84.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 472.000
• 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