[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

C21H25NO5S — CID 55303965

IUPAC[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO5S/c1-3-22(15-18-7-5-4-6-8-18)20(23)16-27-21(24)13-14-28(25,26)19-11-9-17(2)10-12-19/h4-12H,3,13-16H2,1-2H3
InChIKeyOLKNEMJCMVVIPI-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.75
Rot. Bonds9

About [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 55303965) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID55303965
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO5S/c1-3-22(15-18-7-5-4-6-8-18)20(23)16-27-21(24)13-14-28(25,26)19-11-9-17(2)10-12-19/h4-12H,3,13-16H2,1-2H3
InChIKeyOLKNEMJCMVVIPI-UHFFFAOYSA-N
XLogP2.75
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-ethyl-3-(4-methylphenyl)sulfonylpropanamide
CID 78782531
[2-(N-ethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 40781183
N-benzyl-N-ethyl-2-(4-methylphenyl)sulfonylacetamide
CID 17309418
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 55303964
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168537
(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
ethyl 3-[benzyl-[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 43910600
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734310
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 71822913
N,N'-dibenzyl-N,N'-diethylpropanediamide
CID 2392254
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 7734590
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 18267738

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 55303965) is [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is CCN(Cc1ccccc1)C(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is OLKNEMJCMVVIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-3-22(15-18-7-5-4-6-8-18)20(23)16-27-21(24)13-14-28(25,26)19-11-9-17(2)10-12-19/h4-12H,3,13-16H2,1-2H3.
What are the key properties of [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 403.50 g/mol, XLogP of 2.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(ethyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 55303965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).