methyl 3-[(pyridin-3-ylmethyl)sulfamoyl]thiophene-2-carboxylate

• ChemBase ID: 34194
• Molecular Formular: C12H12N2O4S2
• Molecular Mass: 312.36468
• Monoisotopic Mass: 312.02384887
• SMILES: s1c(c(cc1)S(=O)(=O)NCc1cccnc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)NCc1cccnc1
• InChI: InChI=1S/C12H12N2O4S2/c1-18-12(15)11-10(4-6-19-11)20(16,17)14-8-9-3-2-5-13-7-9/h2-7,14H,8H2,1H3
• InChIKey: TUSAEHMOGACGEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(pyridin-3-ylmethyl)sulfamoyl]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-[(pyridin-3-ylmethyl)sulfamoyl]thiophene-2-carboxylate
• Synonyms: Methyl 3-{[(pyridin-3-ylmethyl)amino]-sulfonyl}thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD02556811
• PubChem SID: 160997501
• PubChem CID: 4680082

CALCULATED PROPERTIES

• Acid pKa: 8.708178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1542444
• LogD (pH = 7.4): 1.2066872
• Log P: 1.2261117
• Molar Refractivity: 74.4835 cm^3
• Polarizability: 29.38113 Å^3
• Polar Surface Area: 85.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false