N-[(4-allyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]-4-fluorobenzenesulfonamide , CAS No.866136-47-2

CAS: 866136-47-2 Cat. No.: N988266 Peso molecular: 328.39 PubChem CID: 1487521

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C=CCN1C(=NNC1=S)CNS(=O)(=O)C2=CC=C(C=C2)F
• IUPAC Name: 4-fluoro-N-[(4-prop-2-enyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
• InChIKey: WHIHRPFURBZGJL-UHFFFAOYSA-N
• INCHI: 1S/C12H13FN4O2S2/c1-2-7-17-11(15-16-12(17)20)8-14-21(18,19)10-5-3-9(13)4-6-10/h2-6,14H,1,7-8H2,(H,16,20)
• Isómeros SMILES: C=CCN1C(=NNC1=S)CNS(=O)(=O)C2=CC=C(C=C2)F
• PubChem CID: 1487521
• Peso molecular: 328.39

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: Benzenesulfonyl compounds Fluorobenzenes Organosulfonamides Aryl fluorides Triazoles Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Organosulfonic acid amide - Aminosulfonyl compound - 1,2,4-triazole - Sulfonyl - Heteroaromatic compound - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azole - Azacycle - Organoheterocyclic compound - Organic oxide - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - 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: 328.400 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 328.046 Da
• Monoisotopic Mass: 328.046 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 536.000
• 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