[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-chloro-5-methylsulfanylbenzoate

C17H13Cl4NO3S — CID 42968560

IUPAC[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OC(C)C(=O)Nc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C17H13Cl4NO3S/c1-8(16(23)22-15-13(20)5-9(18)6-14(15)21)25-17(24)11-7-10(26-2)3-4-12(11)19/h3-8H,1-2H3,(H,22,23)
InChIKeyXEFNROSGIRYHBG-UHFFFAOYSA-N
MW453.17 g/mol
LogP6.21
Rot. Bonds5

About [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-chloro-5-methylsulfanylbenzoate

[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 42968560) has the molecular formula C17H13Cl4NO3S and a molecular weight of 453.17 g/mol. Its IUPAC name is [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID42968560
Molecular FormulaC17H13Cl4NO3S
Molecular Weight453.17 g/mol
Exact Mass450.94
IUPAC Name[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OC(C)C(=O)Nc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C17H13Cl4NO3S/c1-8(16(23)22-15-13(20)5-9(18)6-14(15)21)25-17(24)11-7-10(26-2)3-4-12(11)19/h3-8H,1-2H3,(H,22,23)
InChIKeyXEFNROSGIRYHBG-UHFFFAOYSA-N
XLogP6.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.17
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 2638016
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 2363106
[(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-hydroxybenzoate
CID 7797906
[(2S)-1-amino-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 2103450
[(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2,4-dimethylbenzoate
CID 8647316
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 8012760
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 8012596
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
CID 8012914
[(2S)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524874
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 5-methylsulfanyl-2-nitrobenzoate
CID 55463488
2-chloro-5-methylsulfanyl-N-propan-2-ylbenzamide
CID 4806698
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 2565873

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-chloro-5-methylsulfanylbenzoate (CID 42968560) is [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-chloro-5-methylsulfanylbenzoate is CSc1ccc(Cl)c(C(=O)OC(C)C(=O)Nc2c(Cl)cc(Cl)cc2Cl)c1.
What is the InChIKey of [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is XEFNROSGIRYHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl4NO3S/c1-8(16(23)22-15-13(20)5-9(18)6-14(15)21)25-17(24)11-7-10(26-2)3-4-12(11)19/h3-8H,1-2H3,(H,22,23).
What are the key properties of [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
[1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 453.17 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 42968560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).