6-chloro-3-[(4-methylphenyl)sulfonyl]-4-phenylquinolin-2(1H)-one , CAS No.523990-93-4

CAS: 523990-93-4 Cat. No.: C1244776 Molecular Weight: 409.89 PubChem CID: 1492684

Storage

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Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)C2=C(C3=C(C=CC(=C3)Cl)NC2=O)C4=CC=CC=C4
• IUPAC Name: 6-chloro-3-(4-methylphenyl)sulfonyl-4-phenyl-1H-quinolin-2-one
• InChIKey: PLVVWZIVYMLETI-UHFFFAOYSA-N
• INCHI: 1S/C22H16ClNO3S/c1-14-7-10-17(11-8-14)28(26,27)21-20(15-5-3-2-4-6-15)18-13-16(23)9-12-19(18)24-22(21)25/h2-13H,1H3,(H,24,25)
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)C2=C(C3=C(C=CC(=C3)Cl)NC2=O)C4=CC=CC=C4
• PubChem CID: 1492684
• Molecular Weight: 409.89

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 Chloroquinolines Hydroquinolones Tosyl compounds Hydroquinolines Benzenesulfonyl compounds Pyridinones Aryl chlorides Sulfones Heteroaromatic compounds Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - 4-phenylpyridine - Haloquinoline - Chloroquinoline - Dihydroquinolone - Tosyl compound - Dihydroquinoline - Benzenesulfonyl group - Toluene - Pyridinone - Aryl chloride - Benzenoid - Monocyclic benzene moiety - Pyridine - Aryl halide - Sulfonyl - Sulfone - Heteroaromatic compound - Lactam - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - 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: 409.900 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 409.054 Da
• Monoisotopic Mass: 409.054 Da
• Topological Polar Surface Area: 71.600 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 727.000
• 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