[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate

C23H19F2NO4S — CID 2416707

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
SMILESO=C(COC(=O)[C@@H](Sc1ccccc1)c1ccccc1)Nc1ccccc1OC(F)F
InChIInChI=1S/C23H19F2NO4S/c24-23(25)30-19-14-8-7-13-18(19)26-20(27)15-29-22(28)21(16-9-3-1-4-10-16)31-17-11-5-2-6-12-17/h1-14,21,23H,15H2,(H,26,27)/t21-/m0/s1
InChIKeyUIJALNBWBLJWRS-NRFANRHFSA-N
MW443.47 g/mol
LogP5.30
Rot. Bonds9

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate (PubChem CID 2416707) has the molecular formula C23H19F2NO4S and a molecular weight of 443.47 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
PubChem CID2416707
Molecular FormulaC23H19F2NO4S
Molecular Weight443.47 g/mol
Exact Mass443.10
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
SMILESO=C(COC(=O)[C@@H](Sc1ccccc1)c1ccccc1)Nc1ccccc1OC(F)F
InChIInChI=1S/C23H19F2NO4S/c24-23(25)30-19-14-8-7-13-18(19)26-20(27)15-29-22(28)21(16-9-3-1-4-10-16)31-17-11-5-2-6-12-17/h1-14,21,23H,15H2,(H,26,27)/t21-/m0/s1
InChIKeyUIJALNBWBLJWRS-NRFANRHFSA-N
XLogP5.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate (CID 2416707) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate is O=C(COC(=O)[C@@H](Sc1ccccc1)c1ccccc1)Nc1ccccc1OC(F)F.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate?
The InChIKey is UIJALNBWBLJWRS-NRFANRHFSA-N. The full InChI is InChI=1S/C23H19F2NO4S/c24-23(25)30-19-14-8-7-13-18(19)26-20(27)15-29-22(28)21(16-9-3-1-4-10-16)31-17-11-5-2-6-12-17/h1-14,21,23H,15H2,(H,26,27)/t21-/m0/s1.
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate has a molecular weight of 443.47 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate is sourced from PubChem (CID 2416707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).