[2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate

C16H21ClN2O4S — CID 2502080

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
SMILESCC(C)CNC(=O)COC(=O)CSCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O4S/c1-11(2)7-18-14(20)8-23-16(22)10-24-9-15(21)19-13-5-3-12(17)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyPKVKCOOWGDXTFH-UHFFFAOYSA-N
MW372.87 g/mol
LogP2.33
Rot. Bonds9

About [2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate

[2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 2502080) has the molecular formula C16H21ClN2O4S and a molecular weight of 372.87 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
PubChem CID2502080
Molecular FormulaC16H21ClN2O4S
Molecular Weight372.87 g/mol
Exact Mass372.09
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
SMILESCC(C)CNC(=O)COC(=O)CSCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H21ClN2O4S/c1-11(2)7-18-14(20)8-23-16(22)10-24-9-15(21)19-13-5-3-12(17)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyPKVKCOOWGDXTFH-UHFFFAOYSA-N
XLogP2.33
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 2502076
[2-(butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 8576458
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 8603313
[2-(4-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)methylsulfanyl]acetate
CID 55310798
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7684464
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7429786
[2-(2-methylpropylamino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 2433513
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7684405
2-(4-methoxyphenyl)ethyl 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7429524
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 11903811
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7429742
(4-chlorophenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812349

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate (CID 2502080) is [2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate is CC(C)CNC(=O)COC(=O)CSCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is PKVKCOOWGDXTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4S/c1-11(2)7-18-14(20)8-23-16(22)10-24-9-15(21)19-13-5-3-12(17)4-6-13/h3-6,11H,7-10H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
[2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 372.87 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 2502080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).