N-(piperidin-4-yl)ethane-1-sulfonamide hydrochloride

• ChemBase ID: 256716
• Molecular Formular: C7H17ClN2O2S
• Molecular Mass: 228.74008
• Monoisotopic Mass: 228.06992647
• SMILES: S(=O)(=O)(NC1CCNCC1)CC.Cl
• Canonical SMILES: CCS(=O)(=O)NC1CCNCC1.Cl
• InChI: InChI=1S/C7H16N2O2S.ClH/c1-2-12(10,11)9-7-3-5-8-6-4-7;/h7-9H,2-6H2,1H3;1H
• InChIKey: DEKJGUAIMAEZEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-4-yl)ethane-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-(piperidin-4-yl)ethanesulfonamide hydrochloride
• Synonyms: N-piperidin-4-ylethanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD11099452
• PubChem SID: 164312626
• PubChem CID: 43810658

CALCULATED PROPERTIES

• Acid pKa: 11.663878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.3786006
• LogD (pH = 7.4): -3.6880047
• Log P: -1.3236048
• Molar Refractivity: 47.9924 cm^3
• Polarizability: 19.764751 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): -0.727

Product Information

• Purity: 95%