N-{3-[(2-furylmethyl)amino]-2-quinoxalinyl}-4-methylbenzenesulfonamide , CAS No.585555-19-7

CAS: 585555-19-7 Cat. No.: N965392 Molecular Weight: 394.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2NCC4=CC=CO4
• IUPAC Name: N-[3-(furan-2-ylmethylamino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
• InChIKey: XGYQOIZECFEVCH-UHFFFAOYSA-N
• INCHI: 1S/C20H18N4O3S/c1-14-8-10-16(11-9-14)28(25,26)24-20-19(21-13-15-5-4-12-27-15)22-17-6-2-3-7-18(17)23-20/h2-12H,13H2,1H3,(H,21,22)(H,23,24)
• Molecular Weight: 394.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds
• Direct Parent: P-toluenesulfonamides
• Alternative Parents: Quinoxalines Benzenesulfonamides Benzenesulfonyl compounds Secondary alkylarylamines Aminopyrazines Organosulfonamides Imidolactams Aminosulfonyl compounds Heteroaromatic compounds Furans Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: P-toluenesulfonamide - Diazanaphthalene - Benzenesulfonamide - Quinoxaline - Benzenesulfonyl group - Aminopyrazine - Secondary aliphatic/aromatic amine - Pyrazine - Organosulfonic acid amide - Imidolactam - Furan - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Secondary amine - Oxacycle - Organoheterocyclic compound - Azacycle - Amine - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group.
• 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: 394.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 394.11 Da
• Monoisotopic Mass: 394.11 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 603.000
• 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