[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-phenylsulfanylpropanoate

C17H12F5NO3S — CID 2437109

IUPAC[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H12F5NO3S/c18-12-13(19)15(21)17(16(22)14(12)20)23-10(24)8-26-11(25)6-7-27-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,23,24)
InChIKeyDACXCBDIGWWBEN-UHFFFAOYSA-N
MW405.34 g/mol
LogP4.05
Rot. Bonds7

About [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-phenylsulfanylpropanoate

[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-phenylsulfanylpropanoate (PubChem CID 2437109) has the molecular formula C17H12F5NO3S and a molecular weight of 405.34 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-phenylsulfanylpropanoate
PubChem CID2437109
Molecular FormulaC17H12F5NO3S
Molecular Weight405.34 g/mol
Exact Mass405.05
IUPAC Name[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H12F5NO3S/c18-12-13(19)15(21)17(16(22)14(12)20)23-10(24)8-26-11(25)6-7-27-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,23,24)
InChIKeyDACXCBDIGWWBEN-UHFFFAOYSA-N
XLogP4.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2-Methylanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2433040
[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616604
1-Oxo-1-(phenylamino)-3-(phenylsulfonyl)butan-2-yl acetate
CID 663942
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] cyclopropanecarboxylate
CID 2128872
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2379715
[2-(2,5-Difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2381508
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] pentanoate
CID 2449742
(2-Anilino-2-oxoethyl) 3-(benzenesulfonyl)propanoate
CID 9362063
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 16518927
(2-Anilino-2-oxoethyl) 3-phenylsulfanylpropanoate
CID 2382834
[2-(2-Bromoanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2383665
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] acetate
CID 2387371

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-phenylsulfanylpropanoate (CID 2437109) is [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-phenylsulfanylpropanoate is O=C(COC(=O)CCSc1ccccc1)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-phenylsulfanylpropanoate?
The InChIKey is DACXCBDIGWWBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5NO3S/c18-12-13(19)15(21)17(16(22)14(12)20)23-10(24)8-26-11(25)6-7-27-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,23,24).
What are the key properties of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-phenylsulfanylpropanoate?
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-phenylsulfanylpropanoate has a molecular weight of 405.34 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 2437109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).