2-[({[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylic acid

• ChemBase ID: 231302
• Molecular Formular: C17H19N3O5S2
• Molecular Mass: 409.47986
• Monoisotopic Mass: 409.07661272
• SMILES: S(=O)(=O)(c1cc(NC(=O)CSc2c(C(=O)O)cccn2)c(cc1)C)N(C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)N(C)C)CSc1ncccc1C(=O)O
• InChI: InChI=1S/C17H19N3O5S2/c1-11-6-7-12(27(24,25)20(2)3)9-14(11)19-15(21)10-26-16-13(17(22)23)5-4-8-18-16/h4-9H,10H2,1-3H3,(H,19,21)(H,22,23)
• InChIKey: IGPQGVJSIXBSEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[({[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylic acid
• Synonyms: 2-[(5-Dimethylsulfamoyl-2-methyl-phenylcarbamoyl)-methylsulfanyl]-nicotinic acid

Database IDs

• MDL Number: MFCD03961961
• PubChem SID: 164287212
• PubChem CID: 5018358

CALCULATED PROPERTIES

• Acid pKa: 3.6913223
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.041468162
• LogD (pH = 7.4): -1.5203351
• Log P: 1.6619442
• Molar Refractivity: 105.7317 cm^3
• Polarizability: 40.113995 Å^3
• Polar Surface Area: 116.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.287

Product Information

• Purity: 95%