N-{[4-allyl-5-(allylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-chlorobenzenesulfonamide , CAS No.338422-31-4

CAS: 338422-31-4 Cat. No.: N977821 Molecular Weight: 384.91 PubChem CID: 3640204

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C=CCN1C(=NN=C1SCC=C)CNS(=O)(=O)C2=CC=C(C=C2)Cl
• IUPAC Name: 4-chloro-N-[(4-prop-2-enyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
• InChIKey: TXPVVWMGPNAERL-UHFFFAOYSA-N
• INCHI: 1S/C15H17ClN4O2S2/c1-3-9-20-14(18-19-15(20)23-10-4-2)11-17-24(21,22)13-7-5-12(16)6-8-13/h3-8,17H,1-2,9-11H2
• Isomeric SMILES: C=CCN1C(=NN=C1SCC=C)CNS(=O)(=O)C2=CC=C(C=C2)Cl
• PubChem CID: 3640204
• Molecular Weight: 384.91

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 Chlorobenzenes Alkylarylthioethers Organosulfonamides Aryl chlorides Triazoles Heteroaromatic compounds Aminosulfonyl compounds Allyl sulfur compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Aryl thioether - Alkylarylthioether - Halobenzene - Chlorobenzene - Aryl chloride - Organosulfonic acid amide - Aryl halide - Heteroaromatic compound - Organosulfonic acid or derivatives - Sulfonyl - Organic sulfonic acid or derivatives - Aminosulfonyl compound - 1,2,4-triazole - Azole - Allyl sulfur compound - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - 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: 384.900 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 384.048 Da
• Monoisotopic Mass: 384.048 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 518.000
• 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