6-(piperidine-1-sulfonyl)-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 250742
• Molecular Formular: C14H20N2O2S
• Molecular Mass: 280.3858
• Monoisotopic Mass: 280.12454889
• SMILES: S(=O)(=O)(N1CCCCC1)c1cc2c(NCCC2)cc1
• Canonical SMILES: O=S(=O)(c1ccc2c(c1)CCCN2)N1CCCCC1
• InChI: InChI=1S/C14H20N2O2S/c17-19(18,16-9-2-1-3-10-16)13-6-7-14-12(11-13)5-4-8-15-14/h6-7,11,15H,1-5,8-10H2
• InChIKey: RDBWFNFOFIXMOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperidine-1-sulfonyl)-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 6-(piperidine-1-sulfonyl)-1,2,3,4-tetrahydroquinoline
• Synonyms: 6-(piperidin-1-ylsulfonyl)-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD07686061
• PubChem SID: 164306652
• PubChem CID: 7064078

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8323933
• LogD (pH = 7.4): 1.8342069
• Log P: 1.8342302
• Molar Refractivity: 78.2557 cm^3
• Polarizability: 29.941736 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 3.113

Product Information

• Purity: 95%