N-(6-Bromo-2-oxo-4-phenyl-1,2-dihydro-quinolin-3-ylmethyl)-benzenesulfonamide , CAS No.378768-31-1

CAS: 378768-31-1 Cat. No.: N950948 Molecular Weight: 469.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=C(C(=O)NC3=C2C=C(C=C3)Br)CNS(=O)(=O)C4=CC=CC=C4
• IUPAC Name: N-[(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)methyl]benzenesulfonamide
• InChIKey: WXUSDPLEAYBGHY-UHFFFAOYSA-N
• INCHI: 1S/C22H17BrN2O3S/c23-16-11-12-20-18(13-16)21(15-7-3-1-4-8-15)19(22(26)25-20)14-24-29(27,28)17-9-5-2-6-10-17/h1-13,24H,14H2,(H,25,26)
• Molecular Weight: 469.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Phenylpyridines Haloquinolines Hydroquinolones Benzenesulfonamides Hydroquinolines Benzenesulfonyl compounds Pyridinones Organosulfonamides Aryl bromides Heteroaromatic compounds Aminosulfonyl compounds Lactams Azacyclic compounds Organobromides Organic oxides Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - 4-phenylpyridine - Haloquinoline - Dihydroquinolone - Benzenesulfonamide - Dihydroquinoline - Benzenesulfonyl group - Pyridinone - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Organosulfonic acid amide - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Lactam - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl 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: 469.400 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 468.014 Da
• Monoisotopic Mass: 468.014 Da
• Topological Polar Surface Area: 83.700 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 734.000
• 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