1,2,3,4-tetrahydroquinoline-7-sulfonamide

• ChemBase ID: 277432
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: S(=O)(=O)(c1cc2NCCCc2cc1)N
• Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)NCCC2
• InChI: InChI=1S/C9H12N2O2S/c10-14(12,13)8-4-3-7-2-1-5-11-9(7)6-8/h3-4,6,11H,1-2,5H2,(H2,10,12,13)
• InChIKey: NQCWWESYXRZFKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinoline-7-sulfonamide
• IUPAC Traditional name: 1,2,3,4-tetrahydroquinoline-7-sulfonamide
• Synonyms: 1,2,3,4-tetrahydroquinoline-7-sulfonamide

Database IDs

• MDL Number: MFCD18914644
• PubChem SID: 164333342
• PubChem CID: 53621250

CALCULATED PROPERTIES

• Acid pKa: 10.493229
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5300767
• LogD (pH = 7.4): 0.53611994
• Log P: 0.5365119
• Molar Refractivity: 56.3203 cm^3
• Polarizability: 21.484934 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 0.726

Product Information

• Purity: 95%