N-(piperidin-4-ylmethyl)methanesulfonamide hydrochloride

• ChemBase ID: 36236
• Molecular Formular: C7H17ClN2O2S
• Molecular Mass: 228.74008
• Monoisotopic Mass: 228.06992647
• SMILES: S(=O)(=O)(NCC1CCNCC1)C.Cl
• Canonical SMILES: CS(=O)(=O)NCC1CCNCC1.Cl
• InChI: InChI=1S/C7H16N2O2S.ClH/c1-12(10,11)9-6-7-2-4-8-5-3-7;/h7-9H,2-6H2,1H3;1H
• InChIKey: OBUMIOSVDHHOFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-4-ylmethyl)methanesulfonamide hydrochloride
• IUPAC Traditional name: N-(piperidin-4-ylmethyl)methanesulfonamide hydrochloride
• Synonyms: N-(Piperidin-4-ylmethyl)methanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD08461902
• PubChem SID: 160999543
• PubChem CID: 44630864

CALCULATED PROPERTIES

• Acid pKa: 11.418774
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.4283886
• LogD (pH = 7.4): -3.759305
• Log P: -1.3814678
• Molar Refractivity: 47.938 cm^3
• Polarizability: 19.764751 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false