5-(diethylsulfamoyl)-2-(pyrrolidin-1-yl)benzoic acid

• ChemBase ID: 231999
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: S(=O)(=O)(c1cc(c(N2CCCC2)cc1)C(=O)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)N1CCCC1)CC
• InChI: InChI=1S/C15H22N2O4S/c1-3-17(4-2)22(20,21)12-7-8-14(13(11-12)15(18)19)16-9-5-6-10-16/h7-8,11H,3-6,9-10H2,1-2H3,(H,18,19)
• InChIKey: HNBOWLIJCWGZLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(diethylsulfamoyl)-2-(pyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 5-(diethylsulfamoyl)-2-(pyrrolidin-1-yl)benzoic acid
• Synonyms: 5-Diethylsulfamoyl-2-pyrrolidin-1-yl-benzoic acid

Database IDs

• MDL Number: MFCD03985180
• PubChem SID: 164287909
• PubChem CID: 2440005

CALCULATED PROPERTIES

• Acid pKa: 4.1621466
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5560157
• LogD (pH = 7.4): -1.1479019
• Log P: 1.9116689
• Molar Refractivity: 86.7323 cm^3
• Polarizability: 33.121178 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 3.363

Product Information

• Purity: 95%