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

• ChemBase ID: 231943
• Molecular Formular: C16H24N2O4S
• Molecular Mass: 340.43776
• Monoisotopic Mass: 340.14567826
• SMILES: S(=O)(=O)(c1cc(c(N2CCCCC2)cc1)C(=O)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)N1CCCCC1)CC
• InChI: InChI=1S/C16H24N2O4S/c1-3-18(4-2)23(21,22)13-8-9-15(14(12-13)16(19)20)17-10-6-5-7-11-17/h8-9,12H,3-7,10-11H2,1-2H3,(H,19,20)
• InChIKey: YHAIXPCDKKQJBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03985200
• PubChem SID: 164287853
• PubChem CID: 2440056

CALCULATED PROPERTIES

• Acid pKa: 4.164317
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.000508
• LogD (pH = 7.4): -0.7033217
• Log P: 2.3562374
• Molar Refractivity: 91.3333 cm^3
• Polarizability: 34.953274 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 3.922

Product Information

• Purity: 95%