[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate

C17H15ClFNO3S — CID 3659399

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(Cl)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C17H15ClFNO3S/c18-12-1-7-15(8-2-12)24-10-9-17(22)23-11-16(21)20-14-5-3-13(19)4-6-14/h1-8H,9-11H2,(H,20,21)
InChIKeySMOSILUUVFRNDJ-UHFFFAOYSA-N
MW367.83 g/mol
LogP4.14
Rot. Bonds7

About [2-(4-fluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate

[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 3659399) has the molecular formula C17H15ClFNO3S and a molecular weight of 367.83 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID3659399
Molecular FormulaC17H15ClFNO3S
Molecular Weight367.83 g/mol
Exact Mass367.04
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(Cl)cc1)Nc1ccc(F)cc1
InChIInChI=1S/C17H15ClFNO3S/c18-12-1-7-15(8-2-12)24-10-9-17(22)23-11-16(21)20-14-5-3-13(19)4-6-14/h1-8H,9-11H2,(H,20,21)
InChIKeySMOSILUUVFRNDJ-UHFFFAOYSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616604
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 4786408
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2379715
[2-(2,5-Difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2381508
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 4783361
(2-Anilino-2-oxoethyl) 3-phenylsulfanylpropanoate
CID 2382834
(2-Anilino-2-oxoethyl) 2-(4-chlorophenyl)sulfanylacetate
CID 2524592
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 3640767
[2-(5-Chloro-2-methylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 4803825
2-[(4-chlorophenyl)sulfanyl]-N-phenylacetamide
CID 302745
N-(3-Chloro-4-fluorophenyl)-2-((4-chlorophenyl)thio)acetamide
CID 589428
[2-(2,4-Difluoroanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 2357037

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 3659399) is [2-(4-fluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is O=C(COC(=O)CCSc1ccc(Cl)cc1)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is SMOSILUUVFRNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3S/c18-12-1-7-15(8-2-12)24-10-9-17(22)23-11-16(21)20-14-5-3-13(19)4-6-14/h1-8H,9-11H2,(H,20,21).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 367.83 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 3659399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).