2-chloro-5-{[3-(2-oxopyrrolidin-1-yl)propyl]sulfamoyl}benzoic acid

• ChemBase ID: 228663
• Molecular Formular: C14H17ClN2O5S
• Molecular Mass: 360.81318
• Monoisotopic Mass: 360.05467033
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C14H17ClN2O5S/c15-12-5-4-10(9-11(12)14(19)20)23(21,22)16-6-2-8-17-7-1-3-13(17)18/h4-5,9,16H,1-3,6-8H2,(H,19,20)
• InChIKey: NBUBNIUQPSVDKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-{[3-(2-oxopyrrolidin-1-yl)propyl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 2-chloro-5-{[3-(2-oxopyrrolidin-1-yl)propyl]sulfamoyl}benzoic acid
• Synonyms: 2-Chloro-5-[3-(2-oxo-pyrrolidin-1-yl)-propylsulfamoyl]-benzoic acid

Database IDs

• MDL Number: MFCD03150433
• PubChem SID: 164284573
• PubChem CID: 2338318

CALCULATED PROPERTIES

• Acid pKa: 2.7419927
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0939958
• LogD (pH = 7.4): -2.9033794
• Log P: 0.5970818
• Molar Refractivity: 85.2246 cm^3
• Polarizability: 33.38862 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 100°C
• Hydrophobicity(logP): 1.491

Product Information

• Purity: 95%