[2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate

C16H13F2NO3S — CID 2616604

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate
SMILESO=C(COC(=O)CSc1ccccc1)Nc1ccc(F)cc1F
InChIInChI=1S/C16H13F2NO3S/c17-11-6-7-14(13(18)8-11)19-15(20)9-22-16(21)10-23-12-4-2-1-3-5-12/h1-8H,9-10H2,(H,19,20)
InChIKeyGUIBWMNXXFZQAP-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.24
Rot. Bonds6

About [2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate

[2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate (PubChem CID 2616604) has the molecular formula C16H13F2NO3S and a molecular weight of 337.35 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate
PubChem CID2616604
Molecular FormulaC16H13F2NO3S
Molecular Weight337.35 g/mol
Exact Mass337.06
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate
SMILESO=C(COC(=O)CSc1ccccc1)Nc1ccc(F)cc1F
InChIInChI=1S/C16H13F2NO3S/c17-11-6-7-14(13(18)8-11)19-15(20)9-22-16(21)10-23-12-4-2-1-3-5-12/h1-8H,9-10H2,(H,19,20)
InChIKeyGUIBWMNXXFZQAP-UHFFFAOYSA-N
XLogP3.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate (CID 2616604) is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate is O=C(COC(=O)CSc1ccccc1)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate?
The InChIKey is GUIBWMNXXFZQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3S/c17-11-6-7-14(13(18)8-11)19-15(20)9-22-16(21)10-23-12-4-2-1-3-5-12/h1-8H,9-10H2,(H,19,20).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate has a molecular weight of 337.35 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate is sourced from PubChem (CID 2616604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).