1-benzyl-N-cyclopropylpyrrolidine-3-sulfonamide

• ChemBase ID: 241523
• Molecular Formular: C14H20N2O2S
• Molecular Mass: 280.3858
• Monoisotopic Mass: 280.12454889
• SMILES: S(=O)(=O)(C1CN(CC1)Cc1ccccc1)NC1CC1
• Canonical SMILES: O=S(=O)(C1CCN(C1)Cc1ccccc1)NC1CC1
• InChI: InChI=1S/C14H20N2O2S/c17-19(18,15-13-6-7-13)14-8-9-16(11-14)10-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2
• InChIKey: PNSNANVCEHGGFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-cyclopropylpyrrolidine-3-sulfonamide
• IUPAC Traditional name: 1-benzyl-N-cyclopropylpyrrolidine-3-sulfonamide
• Synonyms: 1-benzyl-N-cyclopropylpyrrolidine-3-sulfonamide

Database IDs

• MDL Number: MFCD22565876
• PubChem SID: 164297433
• PubChem CID: 71756807

CALCULATED PROPERTIES

• Acid pKa: 11.380207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.92705476
• LogD (pH = 7.4): 0.7434884
• Log P: 1.1496891
• Molar Refractivity: 75.6207 cm^3
• Polarizability: 30.436752 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 2.033

Product Information

• Purity: 95%