[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate

C20H22ClNO5S — CID 2355618

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate
SMILESCc1cc(C)c(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C20H22ClNO5S/c1-13-10-14(2)20(15(3)11-13)22-18(23)12-27-19(24)8-9-28(25,26)17-6-4-16(21)5-7-17/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,23)
InChIKeyWFQGEQACRZWLES-UHFFFAOYSA-N
MW423.92 g/mol
LogP3.61
Rot. Bonds7

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate (PubChem CID 2355618) has the molecular formula C20H22ClNO5S and a molecular weight of 423.92 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate
PubChem CID2355618
Molecular FormulaC20H22ClNO5S
Molecular Weight423.92 g/mol
Exact Mass423.09
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate
SMILESCc1cc(C)c(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C20H22ClNO5S/c1-13-10-14(2)20(15(3)11-13)22-18(23)12-27-19(24)8-9-28(25,26)17-6-4-16(21)5-7-17/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,23)
InChIKeyWFQGEQACRZWLES-UHFFFAOYSA-N
XLogP3.61
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate (CID 2355618) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate is Cc1cc(C)c(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
The InChIKey is WFQGEQACRZWLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5S/c1-13-10-14(2)20(15(3)11-13)22-18(23)12-27-19(24)8-9-28(25,26)17-6-4-16(21)5-7-17/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,23).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate has a molecular weight of 423.92 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate is sourced from PubChem (CID 2355618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).