3-{[1-(pyridin-4-yl)ethyl]sulfamoyl}thiophene-2-carboxylic acid

• ChemBase ID: 267443
• Molecular Formular: C12H12N2O4S2
• Molecular Mass: 312.36468
• Monoisotopic Mass: 312.02384887
• SMILES: S(=O)(=O)(c1c(C(=O)O)scc1)NC(c1ccncc1)C
• Canonical SMILES: CC(c1ccncc1)NS(=O)(=O)c1ccsc1C(=O)O
• InChI: InChI=1S/C12H12N2O4S2/c1-8(9-2-5-13-6-3-9)14-20(17,18)10-4-7-19-11(10)12(15)16/h2-8,14H,1H3,(H,15,16)
• InChIKey: KCDSGIMKNIQTGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(pyridin-4-yl)ethyl]sulfamoyl}thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-{[1-(pyridin-4-yl)ethyl]sulfamoyl}thiophene-2-carboxylic acid
• Synonyms: 3-{[1-(pyridin-4-yl)ethyl]sulfamoyl}thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD13680892
• PubChem SID: 164323353
• PubChem CID: 43397280

CALCULATED PROPERTIES

• Acid pKa: 3.0594656
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4480832
• LogD (pH = 7.4): -1.9350338
• Log P: 0.13457589
• Molar Refractivity: 74.1332 cm^3
• Polarizability: 29.14251 Å^3
• Polar Surface Area: 96.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.479

Product Information

• Purity: 95%