N-(pyrrolidin-3-yl)propane-1-sulfonamide hydrochloride

• ChemBase ID: 268824
• Molecular Formular: C7H17ClN2O2S
• Molecular Mass: 228.74008
• Monoisotopic Mass: 228.06992647
• SMILES: S(=O)(=O)(NC1CCNC1)CCC.Cl
• Canonical SMILES: CCCS(=O)(=O)NC1CNCC1.Cl
• InChI: InChI=1S/C7H16N2O2S.ClH/c1-2-5-12(10,11)9-7-3-4-8-6-7;/h7-9H,2-6H2,1H3;1H
• InChIKey: QIQSUQJZMACKPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyrrolidin-3-yl)propane-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-(pyrrolidin-3-yl)propane-1-sulfonamide hydrochloride
• Synonyms: N-(pyrrolidin-3-yl)propane-1-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD16817438
• PubChem SID: 164324734
• PubChem CID: 50988223

CALCULATED PROPERTIES

• Acid pKa: 11.243135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9002814
• LogD (pH = 7.4): -3.0234096
• Log P: -1.0194299
• Molar Refractivity: 47.651 cm^3
• Polarizability: 19.764751 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.225

Product Information

• Purity: 95%