[2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dichlorobenzoate

C16H13Cl2NO3S — CID 7863056

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
SMILESCSc1ccccc1NC(=O)COC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2NO3S/c1-23-14-5-3-2-4-13(14)19-15(20)9-22-16(21)11-7-6-10(17)8-12(11)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyCSGBEGJSRXGLCD-UHFFFAOYSA-N
MW370.26 g/mol
LogP4.51
Rot. Bonds5

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dichlorobenzoate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dichlorobenzoate (PubChem CID 7863056) has the molecular formula C16H13Cl2NO3S and a molecular weight of 370.26 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
PubChem CID7863056
Molecular FormulaC16H13Cl2NO3S
Molecular Weight370.26 g/mol
Exact Mass369.00
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
SMILESCSc1ccccc1NC(=O)COC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl2NO3S/c1-23-14-5-3-2-4-13(14)19-15(20)9-22-16(21)11-7-6-10(17)8-12(11)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyCSGBEGJSRXGLCD-UHFFFAOYSA-N
XLogP4.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658386
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-chlorobenzoate
CID 4854500
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7862809
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 29434502
[2-(2-chloroanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619875
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349879
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-hydroxy-5-iodobenzoate
CID 23991848
[2-(2-methoxyanilino)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629592
[2-(4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 2715251
[2-(2-bromoanilino)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629644
3-(2,4-dichlorophenyl)-N-(2-methylsulfanylphenyl)propanamide
CID 100606765
[2-(4-ethylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7863033

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dichlorobenzoate (CID 7863056) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dichlorobenzoate is CSc1ccccc1NC(=O)COC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dichlorobenzoate?
The InChIKey is CSGBEGJSRXGLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3S/c1-23-14-5-3-2-4-13(14)19-15(20)9-22-16(21)11-7-6-10(17)8-12(11)18/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dichlorobenzoate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dichlorobenzoate has a molecular weight of 370.26 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 7863056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).