[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate

C22H25ClN2O4S — CID 46788978

IUPAC[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCc1cc(C)c(NC(=O)CNC(=O)COC(=O)CCSc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C22H25ClN2O4S/c1-14-10-15(2)22(16(3)11-14)25-19(26)12-24-20(27)13-29-21(28)8-9-30-18-6-4-17(23)5-7-18/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyBIPDUFLTCBQJJK-UHFFFAOYSA-N
MW448.97 g/mol
LogP4.05
Rot. Bonds9

About [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate

[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 46788978) has the molecular formula C22H25ClN2O4S and a molecular weight of 448.97 g/mol. Its IUPAC name is [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID46788978
Molecular FormulaC22H25ClN2O4S
Molecular Weight448.97 g/mol
Exact Mass448.12
IUPAC Name[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESCc1cc(C)c(NC(=O)CNC(=O)COC(=O)CCSc2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C22H25ClN2O4S/c1-14-10-15(2)22(16(3)11-14)25-19(26)12-24-20(27)13-29-21(28)8-9-30-18-6-4-17(23)5-7-18/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyBIPDUFLTCBQJJK-UHFFFAOYSA-N
XLogP4.05
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 8578363
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-chlorobenzoate
CID 7483934
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191782
2-(4-chlorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 735121
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8854773
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 9139663
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7628866
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2355618
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840960
2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 16548228
[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840800
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2448864

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 46788978) is [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate is Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)CCSc2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is BIPDUFLTCBQJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O4S/c1-14-10-15(2)22(16(3)11-14)25-19(26)12-24-20(27)13-29-21(28)8-9-30-18-6-4-17(23)5-7-18/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 448.97 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 46788978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).