[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

C20H22FNO5S — CID 7628994

IUPAC[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCCN(C(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H22FNO5S/c1-3-22(17-8-6-16(21)7-9-17)19(23)14-27-20(24)12-13-28(25,26)18-10-4-15(2)5-11-18/h4-11H,3,12-14H2,1-2H3
InChIKeyIODYRXUJXBPWPG-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.89
Rot. Bonds8

About [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate

[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (PubChem CID 7628994) has the molecular formula C20H22FNO5S and a molecular weight of 407.46 g/mol. Its IUPAC name is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
PubChem CID7628994
Molecular FormulaC20H22FNO5S
Molecular Weight407.46 g/mol
Exact Mass407.12
IUPAC Name[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
SMILESCCN(C(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H22FNO5S/c1-3-22(17-8-6-16(21)7-9-17)19(23)14-27-20(24)12-13-28(25,26)18-10-4-15(2)5-11-18/h4-11H,3,12-14H2,1-2H3
InChIKeyIODYRXUJXBPWPG-UHFFFAOYSA-N
XLogP2.89
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3882778
3-(4-Fluorophenyl)-2-(4-(methylsulfonyl)phenyl)thiazolidin-4-one
CID 10405693
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2604388
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168727
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352664
[1-(2,3-Dihydroindol-1-yl)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfanylacetate
CID 16282558
[2-[N-(2-cyanoethyl)-4-fluoroanilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495895
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16495896
[2-(2-Methyl-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 16496008
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24687965
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 24981951
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate
CID 4849394

Frequently Asked Questions

What is the IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The IUPAC name of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate (CID 7628994) is [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate.
What is the SMILES notation for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The canonical SMILES for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is CCN(C(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1)c1ccc(F)cc1.
What is the InChIKey of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
The InChIKey is IODYRXUJXBPWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO5S/c1-3-22(17-8-6-16(21)7-9-17)19(23)14-27-20(24)12-13-28(25,26)18-10-4-15(2)5-11-18/h4-11H,3,12-14H2,1-2H3.
What are the key properties of [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate?
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate has a molecular weight of 407.46 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate is sourced from PubChem (CID 7628994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).