ethyl 3-(4-sulfamoylphenyl)propanoate

• ChemBase ID: 5784
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: c1(ccc(cc1)CCC(=O)OCC)S(=O)(=O)N
• Canonical SMILES: CCOC(=O)CCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C11H15NO4S/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)17(12,14)15/h3-4,6-7H,2,5,8H2,1H3,(H2,12,14,15)
• InChIKey: OJBJALUJMRMNIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-sulfamoylphenyl)propanoate
• IUPAC Traditional name: ethyl 3-(4-sulfamoylphenyl)propanoate
• Synonyms: ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE

Database IDs

• PubChem SID: 160969211; 99444628
• PubChem CID: 16122582

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.224088
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1642883
• LogD (pH = 7.4): 1.1637192
• Log P: 1.1642956
• Molar Refractivity: 63.6422 cm^3
• Polarizability: 25.62385 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.39
• LOG S: -2.87
• Solubility (Water): 3.49e-01 g/l

DETAILS

DrugBank - DB08157

Drug information: experimental