1-benzylpyrrolidine-3-sulfonamide

• ChemBase ID: 261591
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: S(=O)(=O)(C1CN(CC1)Cc1ccccc1)N
• Canonical SMILES: NS(=O)(=O)C1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C11H16N2O2S/c12-16(14,15)11-6-7-13(9-11)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,12,14,15)
• InChIKey: WJKVORFSSQRLKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylpyrrolidine-3-sulfonamide
• IUPAC Traditional name: 1-benzylpyrrolidine-3-sulfonamide
• Synonyms: 1-benzylpyrrolidine-3-sulfonamide

Database IDs

• MDL Number: MFCD12912929
• PubChem SID: 164317501
• PubChem CID: 45791839

CALCULATED PROPERTIES

• Acid pKa: 11.085427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6985956
• LogD (pH = 7.4): -3.926625E-4
• Log P: 0.4604484
• Molar Refractivity: 63.5128 cm^3
• Polarizability: 25.64406 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.793

Product Information

• Purity: 95%