N-[(2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)sulfonyl]glycine - ≥97% , CAS No.899717-36-3

CAS: 899717-36-3 Cat. No.: N989820 PubChem CID: 3352171

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CC(=O)NC2=C1C=C(C=C2)S(=O)(=O)NCC(=O)O
• IUPAC Name: 2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonylamino]acetic acid
• InChIKey: QEINYUWYDDOZLQ-UHFFFAOYSA-N
• INCHI: 1S/C11H12N2O5S/c14-10-4-1-7-5-8(2-3-9(7)13-10)19(17,18)12-6-11(15)16/h2-3,5,12H,1,4,6H2,(H,13,14)(H,15,16)
• Isomeric SMILES: C1CC(=O)NC2=C1C=C(C=C2)S(=O)(=O)NCC(=O)O
• PubChem CID: 3352171

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinolones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolones
• Alternative Parents: Hydroquinolines Alpha amino acids and derivatives Organosulfonamides Benzenoids Aminosulfonyl compounds Secondary carboxylic acid amides Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroquinolone - Alpha-amino acid or derivatives - Tetrahydroquinoline - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Secondary carboxylic acid amide - Lactam - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone 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: 284.290 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 284.047 Da
• Monoisotopic Mass: 284.047 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 470.000
• 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