[2-(4-ethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate

C21H25NO5S — CID 9067799

IUPAC[2-(4-ethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate
SMILESCCc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H25NO5S/c1-4-17-6-8-18(9-7-17)22-20(23)14-27-21(24)11-12-28(25,26)19-10-5-15(2)16(3)13-19/h5-10,13H,4,11-12,14H2,1-3H3,(H,22,23)
InChIKeyMEARASJWZJJPSZ-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.21
Rot. Bonds8

About [2-(4-ethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate

[2-(4-ethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate (PubChem CID 9067799) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-(4-ethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(4-ethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate
PubChem CID9067799
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[2-(4-ethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate
SMILESCCc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H25NO5S/c1-4-17-6-8-18(9-7-17)22-20(23)14-27-21(24)11-12-28(25,26)19-10-5-15(2)16(3)13-19/h5-10,13H,4,11-12,14H2,1-3H3,(H,22,23)
InChIKeyMEARASJWZJJPSZ-UHFFFAOYSA-N
XLogP3.21
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate
CID 17260665
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate
CID 9067784
(2-anilino-2-oxoethyl) 3-(4-acetamidophenyl)sulfonylpropanoate
CID 9067779
[2-(4-chloroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 17260548
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7651148
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570245
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
CID 17260934
[2-(3-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168529
[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2646201
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-[4-(dimethylamino)phenyl]propanoate
CID 8003560
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3,4-dimethylphenoxy)acetate
CID 2595829
[2-(4-acetylanilino)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7570282

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate?
The IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate (CID 9067799) is [2-(4-ethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(4-ethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-(4-ethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate is CCc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of [2-(4-ethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate?
The InChIKey is MEARASJWZJJPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-4-17-6-8-18(9-7-17)22-20(23)14-27-21(24)11-12-28(25,26)19-10-5-15(2)16(3)13-19/h5-10,13H,4,11-12,14H2,1-3H3,(H,22,23).
What are the key properties of [2-(4-ethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate?
[2-(4-ethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate has a molecular weight of 403.50 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate is sourced from PubChem (CID 9067799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).