2-chloro-5-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzoic acid

• ChemBase ID: 264472
• Molecular Formular: C13H17ClN2O4S
• Molecular Mass: 332.80308
• Monoisotopic Mass: 332.05975571
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)NCCN1CCCC1
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)S(=O)(=O)NCCN1CCCC1
• InChI: InChI=1S/C13H17ClN2O4S/c14-12-4-3-10(9-11(12)13(17)18)21(19,20)15-5-8-16-6-1-2-7-16/h3-4,9,15H,1-2,5-8H2,(H,17,18)
• InChIKey: ZKTUOTYWIHZZJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzoic acid
• IUPAC Traditional name: 2-chloro-5-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzoic acid
• Synonyms: 2-chloro-5-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzoic acid

Database IDs

• MDL Number: MFCD13368225
• PubChem SID: 164320382
• PubChem CID: 45299138

CALCULATED PROPERTIES

• Acid pKa: 2.651284
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.24197
• LogD (pH = 7.4): -1.4383918
• Log P: -1.2406456
• Molar Refractivity: 80.7337 cm^3
• Polarizability: 31.786673 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 0.128

Product Information

• Purity: 95%