N-[4-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]benzenesulfonamide , CAS No.326007-99-2

CAS: 326007-99-2 Cat. No.: N958957 Molecular Weight: 527.600

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=CC=C4)C5=CC=NC=C5
• IUPAC Name: N-[4-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]benzenesulfonamide
• InChIKey: LYULNIQAEJNRJT-UHFFFAOYSA-N
• INCHI: 1S/C27H21N5O3S2/c33-25(20-11-13-22(14-12-20)31-37(34,35)24-9-5-2-6-10-24)19-36-27-30-29-26(21-15-17-28-18-16-21)32(27)23-7-3-1-4-8-23/h1-18,31H,19H2
• Molecular Weight: 527.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Pyridyl-1,2,4-triazoles Phenyl-1,2,4-triazoles Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Aryl alkyl ketones Benzoyl derivatives Alkylarylthioethers Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Sulfenyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenyltriazole - Phenyl-1,2,4-triazole - Pyridyltriazole - Pyridyl-1,2,4-triazole - Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Aryl thioether - Benzoyl - Aryl alkyl ketone - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Organosulfonic acid amide - Pyridine - Organosulfonic acid or derivatives - Sulfonyl - Azole - Organic sulfonic acid or derivatives - Aminosulfonyl compound - 1,2,4-triazole - Triazole - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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: 527.600 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 527.109 Da
• Monoisotopic Mass: 527.109 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 827.000
• 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