[2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate

C17H15F2NO3S — CID 2583455

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H15F2NO3S/c18-14-7-6-12(10-15(14)19)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)
InChIKeyLGVNRYZIVQZEOK-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.63
Rot. Bonds7

About [2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate

[2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (PubChem CID 2583455) has the molecular formula C17H15F2NO3S and a molecular weight of 351.37 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
PubChem CID2583455
Molecular FormulaC17H15F2NO3S
Molecular Weight351.37 g/mol
Exact Mass351.07
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H15F2NO3S/c18-14-7-6-12(10-15(14)19)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)
InChIKeyLGVNRYZIVQZEOK-UHFFFAOYSA-N
XLogP3.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821822
[2-(3-acetamidoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 8821487
(2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651113
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821915
[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840800
ethyl 4-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]benzoate
CID 8853703
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 9139663
[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150
[2-(2-cyanoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821620
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856195
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650866
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139425

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate (CID 2583455) is [2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is O=C(COC(=O)CCSc1ccccc1)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
The InChIKey is LGVNRYZIVQZEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO3S/c18-14-7-6-12(10-15(14)19)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-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate has a molecular weight of 351.37 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 2583455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).