[2-(4-chloroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate

C18H18ClNO3S — CID 7889811

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCC(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClNO3S/c1-12-3-4-13(2)16(9-12)24-11-18(22)23-10-17(21)20-15-7-5-14(19)6-8-15/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyBKRJRQSIMGFJIQ-UHFFFAOYSA-N
MW363.87 g/mol
LogP4.23
Rot. Bonds6

About [2-(4-chloroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate

[2-(4-chloroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (PubChem CID 7889811) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
PubChem CID7889811
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCC(=O)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H18ClNO3S/c1-12-3-4-13(2)16(9-12)24-11-18(22)23-10-17(21)20-15-7-5-14(19)6-8-15/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyBKRJRQSIMGFJIQ-UHFFFAOYSA-N
XLogP4.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788661
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 7701712
(2-anilino-2-oxoethyl) 2-(2,5-dichlorophenyl)sulfanylacetate
CID 7701715
[2-(4-methylanilino)-2-oxoethyl] 2-[(4-chlorophenyl)methylsulfanyl]acetate
CID 55310798
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354895
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 2480699
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555273
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229656
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788503
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate
CID 7776150
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354922
[2-(cycloheptylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7889812

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (CID 7889811) is [2-(4-chloroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is Cc1ccc(C)c(SCC(=O)OCC(=O)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is BKRJRQSIMGFJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-12-3-4-13(2)16(9-12)24-11-18(22)23-10-17(21)20-15-7-5-14(19)6-8-15/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
[2-(4-chloroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 363.87 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7889811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).