5-(diethylsulfamoyl)-2-(4-methylpiperidin-1-yl)benzoic acid

• ChemBase ID: 249583
• Molecular Formular: C17H26N2O4S
• Molecular Mass: 354.46434
• Monoisotopic Mass: 354.16132832
• SMILES: S(=O)(=O)(c1cc(c(N2CCC(CC2)C)cc1)C(=O)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)N1CCC(CC1)C)CC
• InChI: InChI=1S/C17H26N2O4S/c1-4-19(5-2)24(22,23)14-6-7-16(15(12-14)17(20)21)18-10-8-13(3)9-11-18/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,20,21)
• InChIKey: ONVBYGSYSFIRRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(diethylsulfamoyl)-2-(4-methylpiperidin-1-yl)benzoic acid
• IUPAC Traditional name: 5-(diethylsulfamoyl)-2-(4-methylpiperidin-1-yl)benzoic acid
• Synonyms: 5-[(diethylamino)sulfonyl]-2-(4-methylpiperidin-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD06655921
• PubChem SID: 164305493
• PubChem CID: 4962503

CALCULATED PROPERTIES

• Acid pKa: 4.164517
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2874134
• LogD (pH = 7.4): -0.4163725
• Log P: 2.6432567
• Molar Refractivity: 95.8819 cm^3
• Polarizability: 36.786625 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 145°C
• Hydrophobicity(logP): 4.441

Product Information

• Purity: 95%