[2-(N-ethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

C20H23NO5S — CID 40781183

IUPAC[2-(N-ethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCCN(C(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H23NO5S/c1-3-21(17-7-5-4-6-8-17)19(22)15-26-20(23)13-14-27(24,25)18-11-9-16(2)10-12-18/h4-12H,3,13-15H2,1-2H3
InChIKeyYOPUPSJQIPQEPM-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.76
Rot. Bonds8

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

[2-(N-ethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 40781183) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is [2-(N-ethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(N-ethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID40781183
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name[2-(N-ethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCCN(C(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C20H23NO5S/c1-3-21(17-7-5-4-6-8-17)19(22)15-26-20(23)13-14-27(24,25)18-11-9-16(2)10-12-18/h4-12H,3,13-15H2,1-2H3
InChIKeyYOPUPSJQIPQEPM-UHFFFAOYSA-N
XLogP2.76
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 55303965
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(benzenesulfonyl)propanoate
CID 18290567
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 55303964
[2-(N-ethylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2391741
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168537
[2-(N-ethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2367156
N-benzyl-N-ethyl-3-(4-methylphenyl)sulfonylpropanamide
CID 78782531
(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 55316893
[2-(N-ethylanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 2375807
3-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethyl-N-phenylpropanamide
CID 110418941
phenanthridin-6-ylmethyl 3-(4-methylphenyl)sulfonylpropanoate
CID 8934374

Frequently Asked Questions

What is the IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 40781183) is [2-(N-ethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(N-ethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-(N-ethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is CCN(C(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of [2-(N-ethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is YOPUPSJQIPQEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-3-21(17-7-5-4-6-8-17)19(22)15-26-20(23)13-14-27(24,25)18-11-9-16(2)10-12-18/h4-12H,3,13-15H2,1-2H3.
What are the key properties of [2-(N-ethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-(N-ethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 389.47 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 40781183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).