4-hydroxy-2-oxo-1-(prop-2-en-1-yl)-N-(2-sulfamoylphenyl)-1,2-dihydroquinoline-3-carboxamide , CAS No.5561-73-9

CAS: 5561-73-9 Cat. No.: H963622 Molecular Weight: 399.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C=CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3S(=O)(=O)N)O
• IUPAC Name: 4-hydroxy-2-oxo-1-prop-2-enyl-N-(2-sulfamoylphenyl)quinoline-3-carboxamide
• InChIKey: BOWXVSBRCKAMCQ-UHFFFAOYSA-N
• INCHI: 1S/C19H17N3O5S/c1-2-11-22-14-9-5-3-7-12(14)17(23)16(19(22)25)18(24)21-13-8-4-6-10-15(13)28(20,26)27/h2-10,23H,1,11H2,(H,21,24)(H2,20,26,27)
• Molecular Weight: 399.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Quinoline-3-carboxamides Hydroquinolones Benzenesulfonamides Hydroquinolines Pyridinecarboxylic acids and derivatives Benzenesulfonyl compounds Pyridinones Hydroxypyridines Organosulfonamides Vinylogous amides Vinylogous acids Aminosulfonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Quinoline-3-carboxamide - Dihydroquinolone - Benzenesulfonamide - Dihydroquinoline - Quinoline - Benzenesulfonyl group - Pyridine carboxylic acid or derivatives - Hydroxypyridine - Pyridinone - Pyridine - Organosulfonic acid amide - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Vinylogous amide - Sulfonyl - Aminosulfonyl compound - Vinylogous acid - Secondary carboxylic acid amide - Carboxamide group - Lactam - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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: 399.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 399.089 Da
• Monoisotopic Mass: 399.089 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 786.000
• 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