[2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate

C17H15F2NO3S — CID 7806658

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
SMILESC[C@@H](Sc1ccccc1)C(=O)OCC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C17H15F2NO3S/c1-11(24-12-6-3-2-4-7-12)17(22)23-10-15(21)20-16-13(18)8-5-9-14(16)19/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m1/s1
InChIKeyQULKUWCWISBSBQ-LLVKDONJSA-N
MW351.37 g/mol
LogP3.63
Rot. Bonds6

About [2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate

[2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate (PubChem CID 7806658) has the molecular formula C17H15F2NO3S and a molecular weight of 351.37 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
PubChem CID7806658
Molecular FormulaC17H15F2NO3S
Molecular Weight351.37 g/mol
Exact Mass351.07
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
SMILESC[C@@H](Sc1ccccc1)C(=O)OCC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C17H15F2NO3S/c1-11(24-12-6-3-2-4-7-12)17(22)23-10-15(21)20-16-13(18)8-5-9-14(16)19/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m1/s1
InChIKeyQULKUWCWISBSBQ-LLVKDONJSA-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

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Related Compounds

[2-(2,6-difluoroanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 7833703
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806639
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806685
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806692
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806358
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806277
(2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate
CID 7806485
[2-(4-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806738
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806663
[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806670
ethyl 2-[[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]amino]benzoate
CID 7806735
[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806746

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate (CID 7806658) is [2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate is C[C@@H](Sc1ccccc1)C(=O)OCC(=O)Nc1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
The InChIKey is QULKUWCWISBSBQ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15F2NO3S/c1-11(24-12-6-3-2-4-7-12)17(22)23-10-15(21)20-16-13(18)8-5-9-14(16)19/h2-9,11H,10H2,1H3,(H,20,21)/t11-/m1/s1.
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
[2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate 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-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 7806658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).