N-methylpyrrolidine-3-sulfonamide hydrochloride

• ChemBase ID: 241956
• Molecular Formular: C5H13ClN2O2S
• Molecular Mass: 200.68692
• Monoisotopic Mass: 200.03862635
• SMILES: S(=O)(=O)(C1CCNC1)NC.Cl
• Canonical SMILES: CNS(=O)(=O)C1CNCC1.Cl
• InChI: InChI=1S/C5H12N2O2S.ClH/c1-6-10(8,9)5-2-3-7-4-5;/h5-7H,2-4H2,1H3;1H
• InChIKey: CRGGNLRXPUGCNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methylpyrrolidine-3-sulfonamide hydrochloride
• IUPAC Traditional name: N-methylpyrrolidine-3-sulfonamide hydrochloride
• Synonyms: N-methylpyrrolidine-3-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD22565958
• PubChem SID: 164297866
• PubChem CID: 71756912

CALCULATED PROPERTIES

• Acid pKa: 11.53475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.607135
• LogD (pH = 7.4): -3.574432
• Log P: -1.5586714
• Molar Refractivity: 38.5022 cm^3
• Polarizability: 16.10821 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.833

Product Information

• Purity: 95%