[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate

C20H20ClNO4S — CID 7829271

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
SMILESCSc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(C)cc2Cl)cc1
InChIInChI=1S/C20H20ClNO4S/c1-13-3-8-17(16(21)11-13)22-19(24)12-26-20(25)10-9-18(23)14-4-6-15(27-2)7-5-14/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)
InChIKeyCGEVXIGKQTZPBO-UHFFFAOYSA-N
MW405.90 g/mol
LogP4.52
Rot. Bonds8

About [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate (PubChem CID 7829271) has the molecular formula C20H20ClNO4S and a molecular weight of 405.90 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
PubChem CID7829271
Molecular FormulaC20H20ClNO4S
Molecular Weight405.90 g/mol
Exact Mass405.08
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
SMILESCSc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(C)cc2Cl)cc1
InChIInChI=1S/C20H20ClNO4S/c1-13-3-8-17(16(21)11-13)22-19(24)12-26-20(25)10-9-18(23)14-4-6-15(27-2)7-5-14/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)
InChIKeyCGEVXIGKQTZPBO-UHFFFAOYSA-N
XLogP4.52
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829243
N-(2-chloro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)acetamide
CID 7893677
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829250
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829227
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 7855164
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35564457
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 18285817
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352697
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 55469901
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 7751589
[2-(2,6-diethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829270
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764238

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate (CID 7829271) is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate is CSc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(C)cc2Cl)cc1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The InChIKey is CGEVXIGKQTZPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4S/c1-13-3-8-17(16(21)11-13)22-19(24)12-26-20(25)10-9-18(23)14-4-6-15(27-2)7-5-14/h3-8,11H,9-10,12H2,1-2H3,(H,22,24).
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate has a molecular weight of 405.90 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate is sourced from PubChem (CID 7829271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).