3-[(pyridin-4-ylmethyl)sulfamoyl]thiophene-2-carboxylic acid

• ChemBase ID: 267441
• Molecular Formular: C11H10N2O4S2
• Molecular Mass: 298.3381
• Monoisotopic Mass: 298.00819881
• SMILES: c1(S(=O)(=O)NCc2ccncc2)c(C(=O)O)scc1
• Canonical SMILES: OC(=O)c1sccc1S(=O)(=O)NCc1ccncc1
• InChI: InChI=1S/C11H10N2O4S2/c14-11(15)10-9(3-6-18-10)19(16,17)13-7-8-1-4-12-5-2-8/h1-6,13H,7H2,(H,14,15)
• InChIKey: MASQQIBCNPIYGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-4-ylmethyl)sulfamoyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[(pyridin-4-ylmethyl)sulfamoyl]thiophene-2-carboxylic acid
• Synonyms: 3-[(pyridin-4-ylmethyl)sulfamoyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09455221
• PubChem SID: 164323351
• PubChem CID: 17221138

CALCULATED PROPERTIES

• Acid pKa: 3.0596862
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8608325
• LogD (pH = 7.4): -2.348839
• Log P: -0.28226542
• Molar Refractivity: 69.7144 cm^3
• Polarizability: 27.32259 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.17

Product Information

• Purity: 95%