[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-phenylsulfanylacetate

C17H16ClNO3S — CID 4803825

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)CSc1ccccc1
InChIInChI=1S/C17H16ClNO3S/c1-12-7-8-13(18)9-15(12)19-16(20)10-22-17(21)11-23-14-5-3-2-4-6-14/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyBCVCDLGCBWAHCR-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.92
Rot. Bonds6

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-phenylsulfanylacetate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-phenylsulfanylacetate (PubChem CID 4803825) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
PubChem CID4803825
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)CSc1ccccc1
InChIInChI=1S/C17H16ClNO3S/c1-12-7-8-13(18)9-15(12)19-16(20)10-22-17(21)11-23-14-5-3-2-4-6-14/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyBCVCDLGCBWAHCR-UHFFFAOYSA-N
XLogP3.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-Methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2433040
[2-[[2-(2-Chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24981037
(2-Anilino-2-oxoethyl) 2-(4-chlorophenyl)sulfanylacetate
CID 2524592
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 3640767
[1-(4-Methylanilino)-1-oxopropan-2-yl] 2-phenylsulfanylacetate
CID 4385553
Ethyl [(5-chloro-2-methylphenyl)amino](oxo)acetate
CID 2268211
[2-(2,3-Dimethylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616578
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 24686173
[2-(4-Fluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 3659399
2-[(3-Chloro-2-methylphenyl)amino]-2-oxoethyl thiophen-3-ylacetate
CID 4802971
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24982897
[2-(3-Ethylanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24687514

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-phenylsulfanylacetate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-phenylsulfanylacetate (CID 4803825) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-phenylsulfanylacetate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-phenylsulfanylacetate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-phenylsulfanylacetate is Cc1ccc(Cl)cc1NC(=O)COC(=O)CSc1ccccc1.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-phenylsulfanylacetate?
The InChIKey is BCVCDLGCBWAHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c1-12-7-8-13(18)9-15(12)19-16(20)10-22-17(21)11-23-14-5-3-2-4-6-14/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-phenylsulfanylacetate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-phenylsulfanylacetate has a molecular weight of 349.84 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-phenylsulfanylacetate is sourced from PubChem (CID 4803825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).