pyrrolidine-3-sulfonamide

• ChemBase ID: 273705
• Molecular Formular: C4H10N2O2S
• Molecular Mass: 150.1994
• Monoisotopic Mass: 150.04629857
• SMILES: S(=O)(=O)(C1CCNC1)N
• Canonical SMILES: NS(=O)(=O)C1CNCC1
• InChI: InChI=1S/C4H10N2O2S/c5-9(7,8)4-1-2-6-3-4/h4,6H,1-3H2,(H2,5,7,8)
• InChIKey: CWWBQWLCPSGMER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidine-3-sulfonamide
• IUPAC Traditional name: pyrrolidine-3-sulfonamide
• Synonyms: pyrrolidine-3-sulfonamide

Database IDs

• MDL Number: MFCD12913289
• PubChem SID: 164329615
• PubChem CID: 45792639

CALCULATED PROPERTIES

• Acid pKa: 11.418036
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.8306875
• LogD (pH = 7.4): -3.7972991
• Log P: -1.8279052
• Molar Refractivity: 33.6055 cm^3
• Polarizability: 14.28557 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): -1.489

Product Information

• Purity: 95%