1,2,3,4-tetrahydroquinoline-5-sulfonamide

• ChemBase ID: 282024
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: S(=O)(=O)(c1c2c(NCCC2)ccc1)N
• Canonical SMILES: NS(=O)(=O)c1cccc2c1CCCN2
• InChI: InChI=1S/C9H12N2O2S/c10-14(12,13)9-5-1-4-8-7(9)3-2-6-11-8/h1,4-5,11H,2-3,6H2,(H2,10,12,13)
• InChIKey: PDSDUAPUHNEYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinoline-5-sulfonamide
• IUPAC Traditional name: 1,2,3,4-tetrahydroquinoline-5-sulfonamide
• Synonyms: 1,2,3,4-tetrahydroquinoline-5-sulfonamide

Database IDs

• MDL Number: MFCD12174259
• PubChem SID: 180667555
• PubChem CID: 43455421

CALCULATED PROPERTIES

• Acid pKa: 10.460874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5274845
• LogD (pH = 7.4): 0.5360627
• Log P: 0.5365119
• Molar Refractivity: 56.3203 cm^3
• Polarizability: 21.48635 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 0.726

Product Information

• Purity: 95%