4-methoxy-3-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzoic acid hydrochloride

• ChemBase ID: 264138
• Molecular Formular: C14H21ClN2O5S
• Molecular Mass: 364.84494
• Monoisotopic Mass: 364.08597046
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)NCCN1CCCC1.Cl
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NCCN1CCCC1)C(=O)O.Cl
• InChI: InChI=1S/C14H20N2O5S.ClH/c1-21-12-5-4-11(14(17)18)10-13(12)22(19,20)15-6-9-16-7-2-3-8-16;/h4-5,10,15H,2-3,6-9H2,1H3,(H,17,18);1H
• InChIKey: SZFYPMRKEFOJDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzoic acid hydrochloride
• IUPAC Traditional name: 4-methoxy-3-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzoic acid hydrochloride
• Synonyms: 4-methoxy-3-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD13196257
• PubChem SID: 164320048
• PubChem CID: 45425040

CALCULATED PROPERTIES

• Acid pKa: 3.9669127
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9321717
• LogD (pH = 7.4): -2.1500664
• Log P: -1.9339129
• Molar Refractivity: 82.3921 cm^3
• Polarizability: 32.38081 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -0.486

Product Information

• Purity: 95%