N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide , CAS No.99845-39-3

CAS: 99845-39-3 Cat. No.: N943222 PubChem CID: 51342116

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N=C=S
• IUPAC Name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-isothiocyanatobenzenesulfonamide
• InChIKey: FQXOHWUHHKQIOG-UHFFFAOYSA-N
• INCHI: 1S/C11H10N4O2S3/c1-2-10-13-14-11(19-10)15-20(16,17)9-5-3-8(4-6-9)12-7-18/h3-6H,2H2,1H3,(H,14,15)
• Isómeros SMILES: CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N=C=S
• PubChem CID: 51342116

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 Organosulfonamides Thiadiazoles Heteroaromatic compounds Aminosulfonyl compounds Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Organosulfonic acid amide - Azole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Thiadiazole - Aminosulfonyl compound - Heteroaromatic compound - Isothiocyanate - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - 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: 326.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 325.997 Da
• Monoisotopic Mass: 325.997 Da
• Topological Polar Surface Area: 153.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 465.000
• 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