N-(1,2,3,4-tetrahydroquinolin-5-yl)methanesulfonamide

• ChemBase ID: 259328
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: S(=O)(=O)(Nc1c2c(NCCC2)ccc1)C
• Canonical SMILES: CS(=O)(=O)Nc1cccc2c1CCCN2
• InChI: InChI=1S/C10H14N2O2S/c1-15(13,14)12-10-6-2-5-9-8(10)4-3-7-11-9/h2,5-6,11-12H,3-4,7H2,1H3
• InChIKey: JVBNNKBPDNFJKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2,3,4-tetrahydroquinolin-5-yl)methanesulfonamide
• IUPAC Traditional name: N-(1,2,3,4-tetrahydroquinolin-5-yl)methanesulfonamide
• Synonyms: N-(1,2,3,4-tetrahydroquinolin-5-yl)methanesulfonamide

Database IDs

• MDL Number: MFCD09810038
• PubChem SID: 164315238
• PubChem CID: 20115577

CALCULATED PROPERTIES

• Acid pKa: 10.293006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20656228
• LogD (pH = 7.4): 0.30173588
• Log P: 0.3036203
• Molar Refractivity: 60.8456 cm^3
• Polarizability: 23.34988 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 0.994

Product Information

• Purity: 95%