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

• ChemBase ID: 267194
• Molecular Formular: C9H12N2O2S
• Molecular Mass: 212.26878
• Monoisotopic Mass: 212.06194863
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)N
• Canonical SMILES: NS(=O)(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C9H12N2O2S/c10-14(12,13)11-7-3-5-8-4-1-2-6-9(8)11/h1-2,4,6H,3,5,7H2,(H2,10,12,13)
• InChIKey: XBVDUBWHMSFQLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11104187
• PubChem SID: 164323104
• PubChem CID: 43132024

CALCULATED PROPERTIES

• Acid pKa: 10.352752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5984584
• LogD (pH = 7.4): 0.5980351
• Log P: 0.59846383
• Molar Refractivity: 54.3232 cm^3
• Polarizability: 21.962645 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.866

Product Information

• Purity: 95%