N-(6-methyl-1,3-benzothiazol-2-yl)-4-(1,2,3,4-tetrahydroquinoline-1-sulfonyl)benzamide , CAS No.325742-82-3

CAS: 325742-82-3 Cat. No.: N960783 Molecular Weight: 463.600

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC2=C(C=C1)N=C(S2)NC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCC5=CC=CC=C54
• IUPAC Name: 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
• InChIKey: IAOLSOGPLAFUJY-UHFFFAOYSA-N
• INCHI: 1S/C24H21N3O3S2/c1-16-8-13-20-22(15-16)31-24(25-20)26-23(28)18-9-11-19(12-10-18)32(29,30)27-14-4-6-17-5-2-3-7-21(17)27/h2-3,5,7-13,15H,4,6,14H2,1H3,(H,25,26,28)
• Molecular Weight: 463.600

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Hydroquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolines
• Alternative Parents: Benzenesulfonamides Benzamides Benzenesulfonyl compounds Benzothiazoles Benzoyl derivatives Organosulfonamides Heteroaromatic compounds Sulfonyls Thiazoles Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Tetrahydroquinoline - Benzamide - Benzenesulfonyl group - Benzoic acid or derivatives - 1,3-benzothiazole - Benzoyl - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Azole - Heteroaromatic compound - Thiazole - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
• 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: 463.600 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 463.102 Da
• Monoisotopic Mass: 463.102 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 778.000
• 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