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

C17H15ClFNO3S — CID 78777185

IUPAC(3-chlorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C17H15ClFNO3S/c1-11(17(22)23-15-4-2-3-12(18)9-15)24-10-16(21)20-14-7-5-13(19)6-8-14/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyBTFWXGBLLHAEKX-UHFFFAOYSA-N
MW367.83 g/mol
LogP4.14
Rot. Bonds6

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

(3-chlorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 78777185) has the molecular formula C17H15ClFNO3S and a molecular weight of 367.83 g/mol. Its IUPAC name is (3-chlorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name(3-chlorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID78777185
Molecular FormulaC17H15ClFNO3S
Molecular Weight367.83 g/mol
Exact Mass367.04
IUPAC Name(3-chlorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C17H15ClFNO3S/c1-11(17(22)23-15-4-2-3-12(18)9-15)24-10-16(21)20-14-7-5-13(19)6-8-14/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyBTFWXGBLLHAEKX-UHFFFAOYSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 78776955
N-(2,5-dichlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639281
N-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062248
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892847
(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)propanamide
CID 41037733
(2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730363
(2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 8008968
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 41296976
(2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(5-fluoro-2-methylphenyl)propanamide
CID 9097710
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892752
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55787973
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 16518932

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of (3-chlorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (CID 78777185) is (3-chlorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for (3-chlorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for (3-chlorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is CC(SCC(=O)Nc1ccc(F)cc1)C(=O)Oc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is BTFWXGBLLHAEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3S/c1-11(17(22)23-15-4-2-3-12(18)9-15)24-10-16(21)20-14-7-5-13(19)6-8-14/h2-9,11H,10H2,1H3,(H,20,21).
What are the key properties of (3-chlorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
(3-chlorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 367.83 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 78777185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).