N-[2-(piperidin-4-yl)ethyl]methanesulfonamide hydrochloride

• ChemBase ID: 34555
• Molecular Formular: C8H19ClN2O2S
• Molecular Mass: 242.76666
• Monoisotopic Mass: 242.08557654
• SMILES: N(S(=O)(=O)C)CCC1CCNCC1.Cl
• Canonical SMILES: CS(=O)(=O)NCCC1CCNCC1.Cl
• InChI: InChI=1S/C8H18N2O2S.ClH/c1-13(11,12)10-7-4-8-2-5-9-6-3-8;/h8-10H,2-7H2,1H3;1H
• InChIKey: XUCROSUHUNEDSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(piperidin-4-yl)ethyl]methanesulfonamide hydrochloride
• IUPAC Traditional name: N-[2-(piperidin-4-yl)ethyl]methanesulfonamide hydrochloride
• Synonyms: N-(2-Piperidin-4-ylethyl)methanesulfonamide hydrochloride

Database IDs

• CAS Number: 70922-37-1
• MDL Number: MFCD08461904
• PubChem SID: 160997862
• PubChem CID: 20511180

CALCULATED PROPERTIES

• Acid pKa: 11.872796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.07216
• LogD (pH = 7.4): -3.6150994
• Log P: -0.97777027
• Molar Refractivity: 52.616 cm^3
• Polarizability: 21.597046 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false