(2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

C17H15F2NO3S — CID 78776955

IUPAC(2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)Oc1ccccc1F
InChIInChI=1S/C17H15F2NO3S/c1-11(17(22)23-15-5-3-2-4-14(15)19)24-10-16(21)20-13-8-6-12(18)7-9-13/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyINVQPYGHQXUXCQ-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.63
Rot. Bonds6

About (2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

(2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 78776955) has the molecular formula C17H15F2NO3S and a molecular weight of 351.37 g/mol. Its IUPAC name is (2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name(2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID78776955
Molecular FormulaC17H15F2NO3S
Molecular Weight351.37 g/mol
Exact Mass351.07
IUPAC Name(2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)Oc1ccccc1F
InChIInChI=1S/C17H15F2NO3S/c1-11(17(22)23-15-5-3-2-4-14(15)19)24-10-16(21)20-13-8-6-12(18)7-9-13/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyINVQPYGHQXUXCQ-UHFFFAOYSA-N
XLogP3.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.63
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

(3-chlorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 78777185
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892847
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 41051613
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892752
methyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate
CID 124506827
(2-cyanophenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 18268057
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 51151937
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
N-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062248
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892863
(2R)-2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 1412133

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of (2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (CID 78776955) is (2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for (2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for (2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is CC(SCC(=O)Nc1ccc(F)cc1)C(=O)Oc1ccccc1F.
What is the InChIKey of (2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is INVQPYGHQXUXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO3S/c1-11(17(22)23-15-5-3-2-4-14(15)19)24-10-16(21)20-13-8-6-12(18)7-9-13/h2-9,11H,10H2,1H3,(H,20,21).
What are the key properties of (2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
(2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 351.37 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 78776955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).