[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate

C17H14ClF2NO3S — CID 9139663

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(Cl)cc1)Nc1c(F)cccc1F
InChIInChI=1S/C17H14ClF2NO3S/c18-11-4-6-12(7-5-11)25-9-8-16(23)24-10-15(22)21-17-13(19)2-1-3-14(17)20/h1-7H,8-10H2,(H,21,22)
InChIKeyOBWDMXCGJSLFCD-UHFFFAOYSA-N
MW385.82 g/mol
LogP4.28
Rot. Bonds7

About [2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate

[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 9139663) has the molecular formula C17H14ClF2NO3S and a molecular weight of 385.82 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID9139663
Molecular FormulaC17H14ClF2NO3S
Molecular Weight385.82 g/mol
Exact Mass385.04
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(Cl)cc1)Nc1c(F)cccc1F
InChIInChI=1S/C17H14ClF2NO3S/c18-11-4-6-12(7-5-11)25-9-8-16(23)24-10-15(22)21-17-13(19)2-1-3-14(17)20/h1-7H,8-10H2,(H,21,22)
InChIKeyOBWDMXCGJSLFCD-UHFFFAOYSA-N
XLogP4.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.82
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191782
[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840800
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840960
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651131
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8854773
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 35577296
[2-(2-ethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840983
(2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651113
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2583455
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 46788978
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650872
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 4786683

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 9139663) is [2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is O=C(COC(=O)CCSc1ccc(Cl)cc1)Nc1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is OBWDMXCGJSLFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2NO3S/c18-11-4-6-12(7-5-11)25-9-8-16(23)24-10-15(22)21-17-13(19)2-1-3-14(17)20/h1-7H,8-10H2,(H,21,22).
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 385.82 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 9139663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).