3,4-dichloro-N-(6-quinoxalinyl)benzenesulfonamide , CAS No.478259-98-2

CAS: 478259-98-2 Cat. No.: D968047 Peso molecular: 354.21 PubChem CID: 3830707

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=NC=CN=C2C=C1NS(=O)(=O)C3=CC(=C(C=C3)Cl)Cl
• IUPAC Name: 3,4-dichloro-N-quinoxalin-6-ylbenzenesulfonamide
• InChIKey: UCCMLFCFMZPBMH-UHFFFAOYSA-N
• INCHI: 1S/C14H9Cl2N3O2S/c15-11-3-2-10(8-12(11)16)22(20,21)19-9-1-4-13-14(7-9)18-6-5-17-13/h1-8,19H
• Isómeros SMILES: C1=CC2=NC=CN=C2C=C1NS(=O)(=O)C3=CC(=C(C=C3)Cl)Cl
• PubChem CID: 3830707
• Peso molecular: 354.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Dichlorobenzenes Pyrazines Organosulfonamides Aryl chlorides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Quinoxaline - Sulfanilide - Benzenesulfonyl group - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Benzenoid - Organosulfonic acid amide - Pyrazine - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organosulfur compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinoxalines. These are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine 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: 354.200 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 352.979 Da
• Monoisotopic Mass: 352.979 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 485.000
• 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