[2-(2,5-difluorophenyl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate

C18H14ClF2NO4S — CID 7684405

IUPAC[2-(2,5-difluorophenyl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
SMILESO=C(CSCC(=O)OCC(=O)c1cc(F)ccc1F)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClF2NO4S/c19-11-1-4-13(5-2-11)22-17(24)9-27-10-18(25)26-8-16(23)14-7-12(20)3-6-15(14)21/h1-7H,8-10H2,(H,22,24)
InChIKeyQMCUNCUWEYMKJC-UHFFFAOYSA-N
MW413.83 g/mol
LogP3.72
Rot. Bonds8

About [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate

[2-(2,5-difluorophenyl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7684405) has the molecular formula C18H14ClF2NO4S and a molecular weight of 413.83 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7684405
Molecular FormulaC18H14ClF2NO4S
Molecular Weight413.83 g/mol
Exact Mass413.03
IUPAC Name[2-(2,5-difluorophenyl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
SMILESO=C(CSCC(=O)OCC(=O)c1cc(F)ccc1F)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClF2NO4S/c19-11-1-4-13(5-2-11)22-17(24)9-27-10-18(25)26-8-16(23)14-7-12(20)3-6-15(14)21/h1-7H,8-10H2,(H,22,24)
InChIKeyQMCUNCUWEYMKJC-UHFFFAOYSA-N
XLogP3.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chlorophenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812349
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7684376
(5-fluoro-2-methoxyphenyl)methyl 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7684392
[2-(ethylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 2502076
[2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 2502080
[2-(methylcarbamoylamino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812295
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812479
2-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 993101
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7429786
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7684464
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 11903811
[2-(butylcarbamoylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 8576458

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate (CID 7684405) is [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate is O=C(CSCC(=O)OCC(=O)c1cc(F)ccc1F)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is QMCUNCUWEYMKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2NO4S/c19-11-1-4-13(5-2-11)22-17(24)9-27-10-18(25)26-8-16(23)14-7-12(20)3-6-15(14)21/h1-7H,8-10H2,(H,22,24).
What are the key properties of [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
[2-(2,5-difluorophenyl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 413.83 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7684405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).