N-methyl-N-(piperidin-3-yl)methanesulfonamide hydrochloride

• ChemBase ID: 282664
• Molecular Formular: C7H17ClN2O2S
• Molecular Mass: 228.74008
• Monoisotopic Mass: 228.06992647
• SMILES: S(=O)(=O)(N(C1CNCCC1)C)C.Cl
• Canonical SMILES: CN(S(=O)(=O)C)C1CCCNC1.Cl
• InChI: InChI=1S/C7H16N2O2S.ClH/c1-9(12(2,10)11)7-4-3-5-8-6-7;/h7-8H,3-6H2,1-2H3;1H
• InChIKey: KMRXTSVFRZNPJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(piperidin-3-yl)methanesulfonamide hydrochloride
• IUPAC Traditional name: N-methyl-N-(piperidin-3-yl)methanesulfonamide hydrochloride
• Synonyms: N-methyl-N-(piperidin-3-yl)methanesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD20441640
• PubChem SID: 180668195
• PubChem CID: 54595456

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.03192
• LogD (pH = 7.4): -2.5716834
• Log P: -0.98673624
• Molar Refractivity: 47.7959 cm^3
• Polarizability: 19.764751 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.097

Product Information

• Purity: 95%