3-[(pyridin-3-ylmethyl)sulfamoyl]thiophene-2-carboxylic acid

• ChemBase ID: 28444
• Molecular Formular: C11H10N2O4S2
• Molecular Mass: 298.3381
• Monoisotopic Mass: 298.00819881
• SMILES: c1(S(=O)(=O)NCc2cnccc2)c(C(=O)O)scc1
• Canonical SMILES: OC(=O)c1sccc1S(=O)(=O)NCc1cccnc1
• InChI: InChI=1S/C11H10N2O4S2/c14-11(15)10-9(3-5-18-10)19(16,17)13-7-8-2-1-4-12-6-8/h1-6,13H,7H2,(H,14,15)
• InChIKey: PHIHKXCCGUFWTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-3-ylmethyl)sulfamoyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[(pyridin-3-ylmethyl)sulfamoyl]thiophene-2-carboxylic acid
• Synonyms: 3-{[(Pyridin-3-ylmethyl)amino]sulfonyl}thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09455009
• PubChem SID: 160991751
• PubChem CID: 16646044

CALCULATED PROPERTIES

• Acid pKa: 3.0567477
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9847166
• LogD (pH = 7.4): -2.4252756
• Log P: -0.27096057
• Molar Refractivity: 69.7144 cm^3
• Polarizability: 27.322832 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false