[2-(4-ethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

C20H23NO6S — CID 2126213

IUPAC[2-(4-ethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCCOc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H23NO6S/c1-3-26-17-8-6-16(7-9-17)21-19(22)14-27-20(23)12-13-28(24,25)18-10-4-15(2)5-11-18/h4-11H,3,12-14H2,1-2H3,(H,21,22)
InChIKeyZDIRROLLJKKLCD-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.74
Rot. Bonds9

About [2-(4-ethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-(4-ethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 2126213) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is [2-(4-ethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(4-ethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID2126213
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name[2-(4-ethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCCOc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H23NO6S/c1-3-26-17-8-6-16(7-9-17)21-19(22)14-27-20(23)12-13-28(24,25)18-10-4-15(2)5-11-18/h4-11H,3,12-14H2,1-2H3,(H,21,22)
InChIKeyZDIRROLLJKKLCD-UHFFFAOYSA-N
XLogP2.74
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 2126213) is [2-(4-ethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(4-ethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-(4-ethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is CCOc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-(4-ethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is ZDIRROLLJKKLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-3-26-17-8-6-16(7-9-17)21-19(22)14-27-20(23)12-13-28(24,25)18-10-4-15(2)5-11-18/h4-11H,3,12-14H2,1-2H3,(H,21,22).
What are the key properties of [2-(4-ethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-(4-ethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 405.47 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 2126213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).