N-(piperidin-2-ylmethyl)methanesulfonamide hydrochloride

• ChemBase ID: 255415
• Molecular Formular: C7H17ClN2O2S
• Molecular Mass: 228.74008
• Monoisotopic Mass: 228.06992647
• SMILES: S(=O)(=O)(NCC1NCCCC1)C.Cl
• Canonical SMILES: CS(=O)(=O)NCC1CCCCN1.Cl
• InChI: InChI=1S/C7H16N2O2S.ClH/c1-12(10,11)9-6-7-4-2-3-5-8-7;/h7-9H,2-6H2,1H3;1H
• InChIKey: CGWBUMOMPPLSRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-2-ylmethyl)methanesulfonamide hydrochloride
• IUPAC Traditional name: N-(piperidin-2-ylmethyl)methanesulfonamide hydrochloride
• Synonyms: N-(piperidin-2-ylmethyl)methanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD09971565
• PubChem SID: 164311325
• PubChem CID: 42943438

CALCULATED PROPERTIES

• Acid pKa: 10.937771
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8269722
• LogD (pH = 7.4): -2.3944745
• Log P: -0.8695601
• Molar Refractivity: 47.5002 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

• Hydrophobicity(logP): 0.345

Product Information

• Purity: 95%