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

C18H18ClNO3S — CID 8658226

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
SMILESCCSc1ccccc1C(=O)OCC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C18H18ClNO3S/c1-3-24-16-7-5-4-6-14(16)18(22)23-11-17(21)20-15-10-13(19)9-8-12(15)2/h4-10H,3,11H2,1-2H3,(H,20,21)
InChIKeyMVEWPJUYBVGTOW-UHFFFAOYSA-N
MW363.87 g/mol
LogP4.56
Rot. Bonds6

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

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate (PubChem CID 8658226) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
PubChem CID8658226
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
SMILESCCSc1ccccc1C(=O)OCC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C18H18ClNO3S/c1-3-24-16-7-5-4-6-14(16)18(22)23-11-17(21)20-15-10-13(19)9-8-12(15)2/h4-10H,3,11H2,1-2H3,(H,20,21)
InChIKeyMVEWPJUYBVGTOW-UHFFFAOYSA-N
XLogP4.56
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 ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 2364961
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-iodobenzoate
CID 71823697
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624004
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658386
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228662
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 7795375
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 7864829
[2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658420
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658568
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate
CID 956324
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate (CID 8658226) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate is CCSc1ccccc1C(=O)OCC(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate?
The InChIKey is MVEWPJUYBVGTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-3-24-16-7-5-4-6-14(16)18(22)23-11-17(21)20-15-10-13(19)9-8-12(15)2/h4-10H,3,11H2,1-2H3,(H,20,21).
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate has a molecular weight of 363.87 g/mol, XLogP of 4.56, 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-ethylsulfanylbenzoate is sourced from PubChem (CID 8658226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).