pyrrolidin-2-ylmethanesulfonamide

• ChemBase ID: 274099
• Molecular Formular: C5H12N2O2S
• Molecular Mass: 164.22598
• Monoisotopic Mass: 164.06194863
• SMILES: S(=O)(=O)(CC1NCCC1)N
• Canonical SMILES: NS(=O)(=O)CC1CCCN1
• InChI: InChI=1S/C5H12N2O2S/c6-10(8,9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H2,6,8,9)
• InChIKey: RSPRMRVYZCSKLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-2-ylmethanesulfonamide
• IUPAC Traditional name: pyrrolidin-2-ylmethanesulfonamide
• Synonyms: pyrrolidin-2-ylmethanesulfonamide

Database IDs

• MDL Number: MFCD14688721
• PubChem SID: 164330009
• PubChem CID: 54593028

CALCULATED PROPERTIES

• Acid pKa: 10.960425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.4798217
• LogD (pH = 7.4): -3.548939
• Log P: -1.5476916
• Molar Refractivity: 38.1263 cm^3
• Polarizability: 16.10821 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): -0.87

Product Information

• Purity: 95%