N-(3-chloroquinoxalin-2-yl)methanesulfonamide , CAS No.928139-52-0

CAS: 928139-52-0 Cat. No.: N953441 Molecular Weight: 257.700 EC Number: 896-733-6

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)NC1=NC2=CC=CC=C2N=C1Cl
• IUPAC Name: N-(3-chloroquinoxalin-2-yl)methanesulfonamide
• InChIKey: OLXDNYJCGBPZIX-UHFFFAOYSA-N
• INCHI: 1S/C9H8ClN3O2S/c1-16(14,15)13-9-8(10)11-6-4-2-3-5-7(6)12-9/h2-5H,1H3,(H,12,13)
• Molecular Weight: 257.700

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoxalines
• Alternative Parents: Pyrazines Organosulfonamides Organic sulfonamides Imidolactams Benzenoids Aryl chlorides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoxaline - Aryl chloride - Aryl halide - Pyrazine - Organic sulfonic acid amide - Organosulfonic acid amide - Imidolactam - Benzenoid - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 257.700 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 257.003 Da
• Monoisotopic Mass: 257.003 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 343.000
• 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