N-(2-cyanoethyl)-N-(2-phenylethyl)-2,1,3-benzothiadiazole-4-sulfonamide , CAS No.313277-09-7

CAS: 313277-09-7 Cat. No.: N989770 Peso molecular: 372.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)CCN(CCC#N)S(=O)(=O)C2=CC=CC3=NSN=C32
• IUPAC Name: N-(2-cyanoethyl)-N-(2-phenylethyl)-2,1,3-benzothiadiazole-4-sulfonamide
• InChIKey: HWCWFCCAQDSWLK-UHFFFAOYSA-N
• INCHI: 1S/C17H16N4O2S2/c18-11-5-12-21(13-10-14-6-2-1-3-7-14)25(22,23)16-9-4-8-15-17(16)20-24-19-15/h1-4,6-9H,5,10,12-13H2
• Peso molecular: 372.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiadiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiadiazoles
• Alternative Parents: Organosulfonamides Benzene and substituted derivatives Thiadiazoles Heteroaromatic compounds Aminosulfonyl compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,1,3-benzothiadiazole - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Azole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Thiadiazole - Aminosulfonyl compound - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Organopnictogen compound - Organic nitrogen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzothiadiazoles. These are heterocyclic aromatic compounds containing a benzene ring fused to a thiadiazole ring. Thiadiazole is a five-membered aromatic heterocycle made up of one sulfur atom and two nitrogen atoms.
• 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: 372.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 372.071 Da
• Monoisotopic Mass: 372.071 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 577.000
• 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