N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]benzenesulfonamide , CAS No.372089-72-0

CAS: 372089-72-0 Cat. No.: N951103 Molecular Weight: 420.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)NC3=NC4=CC=CC=C4N=C3NS(=O)(=O)C5=CC=CC=C5
• IUPAC Name: N-[3-(1,3-benzodioxol-5-ylamino)quinoxalin-2-yl]benzenesulfonamide
• InChIKey: WQRNWHAQOXBYKH-UHFFFAOYSA-N
• INCHI: 1S/C21H16N4O4S/c26-30(27,15-6-2-1-3-7-15)25-21-20(23-16-8-4-5-9-17(16)24-21)22-14-10-11-18-19(12-14)29-13-28-18/h1-12H,13H2,(H,22,23)(H,24,25)
• Molecular Weight: 420.400

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: Benzenesulfonamides Benzodioxoles Benzenesulfonyl compounds Aminopyrazines Organosulfonamides Imidolactams Heteroaromatic compounds Aminosulfonyl compounds Secondary amines Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Quinoxaline - Benzodioxole - Benzenesulfonyl group - Aminopyrazine - Monocyclic benzene moiety - Pyrazine - Imidolactam - Benzenoid - Organosulfonic acid amide - Heteroaromatic compound - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Acetal - Oxacycle - Secondary amine - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - 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: 420.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 420.089 Da
• Monoisotopic Mass: 420.089 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 681.000
• 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