[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate

C17H15Cl2NO3S — CID 8507950

IUPAC[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCC(=O)Nc2c(Cl)ccc(C)c2Cl)cc1
InChIInChI=1S/C17H15Cl2NO3S/c1-10-3-8-13(18)16(15(10)19)20-14(21)9-23-17(22)11-4-6-12(24-2)7-5-11/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyLAWWCNINBZZVDQ-UHFFFAOYSA-N
MW384.28 g/mol
LogP4.82
Rot. Bonds5

About [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate

[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate (PubChem CID 8507950) has the molecular formula C17H15Cl2NO3S and a molecular weight of 384.28 g/mol. Its IUPAC name is [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
PubChem CID8507950
Molecular FormulaC17H15Cl2NO3S
Molecular Weight384.28 g/mol
Exact Mass383.01
IUPAC Name[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCC(=O)Nc2c(Cl)ccc(C)c2Cl)cc1
InChIInChI=1S/C17H15Cl2NO3S/c1-10-3-8-13(18)16(15(10)19)20-14(21)9-23-17(22)11-4-6-12(24-2)7-5-11/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyLAWWCNINBZZVDQ-UHFFFAOYSA-N
XLogP4.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507889
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518276
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507934
N-(2,6-dichloro-3-methylphenyl)-2-ethoxyacetamide
CID 64591166
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806685
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8534727
3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid
CID 62231070
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2349915
[2-(4-methylsulfanylanilino)-2-oxoethyl] 4-methylsulfinylbenzoate
CID 55490603
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791670
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503695
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507633

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
The IUPAC name of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate (CID 8507950) is [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
The canonical SMILES for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate is CSc1ccc(C(=O)OCC(=O)Nc2c(Cl)ccc(C)c2Cl)cc1.
What is the InChIKey of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
The InChIKey is LAWWCNINBZZVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO3S/c1-10-3-8-13(18)16(15(10)19)20-14(21)9-23-17(22)11-4-6-12(24-2)7-5-11/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate?
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate has a molecular weight of 384.28 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate is sourced from PubChem (CID 8507950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).