4-(2-oxopyrrolidin-1-yl)benzene-1-sulfonamide

• ChemBase ID: 265636
• Molecular Formular: C10H12N2O3S
• Molecular Mass: 240.27888
• Monoisotopic Mass: 240.05686325
• SMILES: S(=O)(=O)(c1ccc(N2C(=O)CCC2)cc1)N
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C10H12N2O3S/c11-16(14,15)9-5-3-8(4-6-9)12-7-1-2-10(12)13/h3-6H,1-2,7H2,(H2,11,14,15)
• InChIKey: LYEJSYHEDLGIFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxopyrrolidin-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
• Synonyms: 4-(2-oxopyrrolidin-1-yl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD00453080
• PubChem SID: 164321546
• PubChem CID: 215697

CALCULATED PROPERTIES

• Acid pKa: 10.256336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09195076
• LogD (pH = 7.4): -0.09247923
• Log P: -0.09194402
• Molar Refractivity: 59.0901 cm^3
• Polarizability: 23.49397 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 0.265

Product Information

• Purity: 95%