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

• ChemBase ID: 256754
• Molecular Formular: C8H19ClN2O2S
• Molecular Mass: 242.76666
• Monoisotopic Mass: 242.08557654
• SMILES: S(=O)(=O)(NC1CCNCC1)CCC.Cl
• Canonical SMILES: CCCS(=O)(=O)NC1CCNCC1.Cl
• InChI: InChI=1S/C8H18N2O2S.ClH/c1-2-7-13(11,12)10-8-3-5-9-6-4-8;/h8-10H,2-7H2,1H3;1H
• InChIKey: UHMWJNWPTQGTRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-4-yl)propane-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-(piperidin-4-yl)propane-1-sulfonamide hydrochloride
• Synonyms: N-piperidin-4-ylpropane-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD11099469
• PubChem SID: 164312664
• PubChem CID: 43810661

CALCULATED PROPERTIES

• Acid pKa: 11.458403
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8558757
• LogD (pH = 7.4): -3.1623158
• Log P: -0.8683451
• Molar Refractivity: 52.5164 cm^3
• Polarizability: 21.597046 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.198

Product Information

• Purity: 95%