5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one

C23H21F3N2O4S — CID 135151996

IUPAC5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one
SMILES[H]N=S(C)(=O)c1ccc(COc2coc(CN3Cc4ccc(C(F)(F)F)cc4C3)cc2=O)cc1
InChIInChI=1S/C23H21F3N2O4S/c1-33(27,30)20-6-2-15(3-7-20)13-32-22-14-31-19(9-21(22)29)12-28-10-16-4-5-18(23(24,25)26)8-17(16)11-28/h2-9,14,27H,10-13H2,1H3
InChIKeyPGLUTVCFHQCMFA-UHFFFAOYSA-N
MW478.49 g/mol
LogP4.79
Rot. Bonds6

About 5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one

5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one (PubChem CID 135151996) has the molecular formula C23H21F3N2O4S and a molecular weight of 478.49 g/mol. Its IUPAC name is 5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one
PubChem CID135151996
Molecular FormulaC23H21F3N2O4S
Molecular Weight478.49 g/mol
Exact Mass478.12
IUPAC Name5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one
SMILES[H]N=S(C)(=O)c1ccc(COc2coc(CN3Cc4ccc(C(F)(F)F)cc4C3)cc2=O)cc1
InChIInChI=1S/C23H21F3N2O4S/c1-33(27,30)20-6-2-15(3-7-20)13-32-22-14-31-19(9-21(22)29)12-28-10-16-4-5-18(23(24,25)26)8-17(16)11-28/h2-9,14,27H,10-13H2,1H3
InChIKeyPGLUTVCFHQCMFA-UHFFFAOYSA-N
XLogP4.79
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
The IUPAC name of 5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one (CID 135151996) is 5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one is [H]N=S(C)(=O)c1ccc(COc2coc(CN3Cc4ccc(C(F)(F)F)cc4C3)cc2=O)cc1.
What is the InChIKey of 5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
The InChIKey is PGLUTVCFHQCMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O4S/c1-33(27,30)20-6-2-15(3-7-20)13-32-22-14-31-19(9-21(22)29)12-28-10-16-4-5-18(23(24,25)26)8-17(16)11-28/h2-9,14,27H,10-13H2,1H3.
What are the key properties of 5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one has a molecular weight of 478.49 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one is sourced from PubChem (CID 135151996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).