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 Molecular Weight: 328.39 PubChem CID: 1487521

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: C=CCN1C(=NNC1=S)CNS(=O)(=O)C2=CC=C(C=C2)F
• PubChem CID: 1487521
• Molecular Weight: 328.39

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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