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

• ChemBase ID: 271035
• Molecular Formular: C14H21ClN2O4S
• Molecular Mass: 348.84554
• Monoisotopic Mass: 348.09105584
• SMILES: S(=O)(=O)(c1ccc(C(=O)O)cc1)NCCCN1CCCC1.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)NCCCN1CCCC1.Cl
• InChI: InChI=1S/C14H20N2O4S.ClH/c17-14(18)12-4-6-13(7-5-12)21(19,20)15-8-3-11-16-9-1-2-10-16;/h4-7,15H,1-3,8-11H2,(H,17,18);1H
• InChIKey: PBNMKOFJDWJOCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977055
• PubChem SID: 164326945
• PubChem CID: 45292364

CALCULATED PROPERTIES

• Acid pKa: 3.5114555
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7870754
• LogD (pH = 7.4): -1.8154684
• Log P: -1.785487
• Molar Refractivity: 80.7943 cm^3
• Polarizability: 31.661983 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.112

Product Information

• Purity: 95%