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

C21H25NO5S — CID 9067784

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)c(C)c2)c(C)c1
InChIInChI=1S/C21H25NO5S/c1-14-5-8-19(17(4)11-14)22-20(23)13-27-21(24)9-10-28(25,26)18-7-6-15(2)16(3)12-18/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,23)
InChIKeyZUWGIYYCJPYEGC-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.27
Rot. Bonds7

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

[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate (PubChem CID 9067784) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate
PubChem CID9067784
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)c(C)c2)c(C)c1
InChIInChI=1S/C21H25NO5S/c1-14-5-8-19(17(4)11-14)22-20(23)13-27-21(24)9-10-28(25,26)18-7-6-15(2)16(3)12-18/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,23)
InChIKeyZUWGIYYCJPYEGC-UHFFFAOYSA-N
XLogP3.27
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.27
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-(4-ethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate
CID 9067799
3-(3,4-dimethoxyphenyl)sulfonyl-N-(2,4-dimethylphenyl)propanamide
CID 110417830
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7212915
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776162
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2355618
3-(benzenesulfonyl)-N-(2,4-dimethylphenyl)propanamide
CID 17310093
N-(2,4-dimethylphenyl)-2-[(3,4-dimethylphenyl)sulfonylamino]acetamide
CID 112996402
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168521
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871146
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfonylpropanoate
CID 7651148
[2-(3-acetylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168714

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate (CID 9067784) is [2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate is Cc1ccc(NC(=O)COC(=O)CCS(=O)(=O)c2ccc(C)c(C)c2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate?
The InChIKey is ZUWGIYYCJPYEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-14-5-8-19(17(4)11-14)22-20(23)13-27-21(24)9-10-28(25,26)18-7-6-15(2)16(3)12-18/h5-8,11-12H,9-10,13H2,1-4H3,(H,22,23).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate has a molecular weight of 403.50 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfonylpropanoate is sourced from PubChem (CID 9067784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).