N-(propan-2-yl)pyrrolidine-3-sulfonamide

• ChemBase ID: 240964
• Molecular Formular: C7H16N2O2S
• Molecular Mass: 192.27914
• Monoisotopic Mass: 192.09324876
• SMILES: S(=O)(=O)(C1CCNC1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)C1CNCC1)C
• InChI: InChI=1S/C7H16N2O2S/c1-6(2)9-12(10,11)7-3-4-8-5-7/h6-9H,3-5H2,1-2H3
• InChIKey: RHOBYRLOJKBNCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)pyrrolidine-3-sulfonamide
• IUPAC Traditional name: N-isopropylpyrrolidine-3-sulfonamide
• Synonyms: N-(propan-2-yl)pyrrolidine-3-sulfonamide

Database IDs

• MDL Number: MFCD21199026
• PubChem SID: 164296874
• PubChem CID: 65422638

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 11.807988
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8338025
• LogD (pH = 7.4): -2.8013902
• Log P: -0.65001357
• Molar Refractivity: 47.6696 cm^3
• Polarizability: 19.764751 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.0050

Product Information

• Purity: 95%