2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonamide

• ChemBase ID: 253389
• Molecular Formular: C9H10N2O3S
• Molecular Mass: 226.2523
• Monoisotopic Mass: 226.04121319
• SMILES: S(=O)(=O)(c1cc2c(NC(=O)CC2)cc1)N
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)S(=O)(=O)N
• InChI: InChI=1S/C9H10N2O3S/c10-15(13,14)7-2-3-8-6(5-7)1-4-9(12)11-8/h2-3,5H,1,4H2,(H,11,12)(H2,10,13,14)
• InChIKey: KKWOKIJYLMPNMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonamide
• IUPAC Traditional name: 2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
• Synonyms: 2-oxo-1,2,3,4-tetrahydroquinoline-6-sulfonamide

Database IDs

• MDL Number: MFCD11745347
• PubChem SID: 164309299
• PubChem CID: 8778227

CALCULATED PROPERTIES

• Acid pKa: 10.244184
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.12264269
• LogD (pH = 7.4): 0.12209918
• Log P: 0.122649625
• Molar Refractivity: 56.3438 cm^3
• Polarizability: 21.665485 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): -0.219

Product Information

• Purity: 95%