[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate

C19H20FNO3S — CID 42968708

IUPAC[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OC(C)C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C19H20FNO3S/c1-13-7-9-15(10-8-13)25-12-11-18(22)24-14(2)19(23)21-17-6-4-3-5-16(17)20/h3-10,14H,11-12H2,1-2H3,(H,21,23)
InChIKeyOWXGEZFGTUGDMV-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.19
Rot. Bonds7

About [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 42968708) has the molecular formula C19H20FNO3S and a molecular weight of 361.44 g/mol. Its IUPAC name is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID42968708
Molecular FormulaC19H20FNO3S
Molecular Weight361.44 g/mol
Exact Mass361.11
IUPAC Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OC(C)C(=O)Nc2ccccc2F)cc1
InChIInChI=1S/C19H20FNO3S/c1-13-7-9-15(10-8-13)25-12-11-18(22)24-14(2)19(23)21-17-6-4-3-5-16(17)20/h3-10,14H,11-12H2,1-2H3,(H,21,23)
InChIKeyOWXGEZFGTUGDMV-UHFFFAOYSA-N
XLogP4.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 46618612
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenyl)sulfanylacetate
CID 7903221
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 46789645
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)sulfanylacetate
CID 29352832
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821513
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855692
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821484
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 7843622
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650981
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 8879304
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 42973453
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylpyridine-3-carboxylate
CID 7773911

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate (CID 42968708) is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(SCCC(=O)OC(C)C(=O)Nc2ccccc2F)cc1.
What is the InChIKey of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is OWXGEZFGTUGDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO3S/c1-13-7-9-15(10-8-13)25-12-11-18(22)24-14(2)19(23)21-17-6-4-3-5-16(17)20/h3-10,14H,11-12H2,1-2H3,(H,21,23).
What are the key properties of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate?
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 361.44 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 42968708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).