[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate

C17H15ClFNO3S — CID 2379715

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H15ClFNO3S/c18-14-10-12(19)6-7-15(14)20-16(21)11-23-17(22)8-9-24-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,20,21)
InChIKeyNZAAYDRJRWJJBD-UHFFFAOYSA-N
MW367.83 g/mol
LogP4.14
Rot. Bonds7

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 2379715) has the molecular formula C17H15ClFNO3S and a molecular weight of 367.83 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID2379715
Molecular FormulaC17H15ClFNO3S
Molecular Weight367.83 g/mol
Exact Mass367.04
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H15ClFNO3S/c18-14-10-12(19)6-7-15(14)20-16(21)11-23-17(22)8-9-24-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,20,21)
InChIKeyNZAAYDRJRWJJBD-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-(2-chloroanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2342876
[2-(2,5-Difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2381508
(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
N-[3-chloro-4-(morpholin-4-yl)phenyl]-2-[(4-fluorophenyl)sulfanyl]acetamide
CID 2995805
[2-(2,4-Difluoroanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 2357037
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2432435
[2-[2-Chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 3462727
[2-(4-Fluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 3659399
[2-[[2-(2-Chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 4842399

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 2379715) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is O=C(COC(=O)CCSc1ccccc1)Nc1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is NZAAYDRJRWJJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3S/c18-14-10-12(19)6-7-15(14)20-16(21)11-23-17(22)8-9-24-13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H,20,21).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate 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-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 2379715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).