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

• ChemBase ID: 245515
• Molecular Formular: C14H20N2O4S
• Molecular Mass: 312.3846
• Monoisotopic Mass: 312.11437813
• SMILES: S(=O)(=O)(c1cc(c(N2CCCCC2)cc1)C(=O)O)N(C)C
• Canonical SMILES: OC(=O)c1cc(ccc1N1CCCCC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H20N2O4S/c1-15(2)21(19,20)11-6-7-13(12(10-11)14(17)18)16-8-4-3-5-9-16/h6-7,10H,3-5,8-9H2,1-2H3,(H,17,18)
• InChIKey: ATFRGLNGURZGBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylsulfamoyl)-2-(piperidin-1-yl)benzoic acid
• IUPAC Traditional name: 5-(dimethylsulfamoyl)-2-(piperidin-1-yl)benzoic acid
• Synonyms: 5-[(dimethylamino)sulfonyl]-2-piperidin-1-ylbenzoic acid

Database IDs

• MDL Number: MFCD06655300
• PubChem SID: 164301425
• PubChem CID: 2531882

CALCULATED PROPERTIES

• Acid pKa: 4.1645966
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28711733
• LogD (pH = 7.4): -1.4167796
• Log P: 1.6426216
• Molar Refractivity: 81.8361 cm^3
• Polarizability: 31.290571 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.864

Product Information

• Purity: 95%