N-(piperidin-3-ylmethyl)propane-2-sulfonamide

• ChemBase ID: 266244
• Molecular Formular: C9H20N2O2S
• Molecular Mass: 220.3323
• Monoisotopic Mass: 220.12454889
• SMILES: S(=O)(=O)(NCC1CNCCC1)C(C)C
• Canonical SMILES: CC(S(=O)(=O)NCC1CCCNC1)C
• InChI: InChI=1S/C9H20N2O2S/c1-8(2)14(12,13)11-7-9-4-3-5-10-6-9/h8-11H,3-7H2,1-2H3
• InChIKey: AHNQRTSBKKXNSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-3-ylmethyl)propane-2-sulfonamide
• IUPAC Traditional name: N-(piperidin-3-ylmethyl)propane-2-sulfonamide
• Synonyms: N-(piperidin-3-ylmethyl)propane-2-sulfonamide

Database IDs

• MDL Number: MFCD12762778
• PubChem SID: 164322154
• PubChem CID: 47002636

CALCULATED PROPERTIES

• Acid pKa: 11.507286
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3155637
• LogD (pH = 7.4): -2.7658842
• Log P: -0.29495576
• Molar Refractivity: 57.2542 cm^3
• Polarizability: 23.431305 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.201

Product Information

• Purity: 95%