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

C23H23FN2O4S — CID 135151995

IUPAC5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one
SMILES[H]N=S(=O)(CC)c1ccc(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)cc1
InChIInChI=1S/C23H23FN2O4S/c1-2-31(25,28)21-7-3-16(4-8-21)14-30-23-15-29-20(10-22(23)27)13-26-11-17-5-6-19(24)9-18(17)12-26/h3-10,15,25H,2,11-14H2,1H3
InChIKeyAMXDXGVSDPWRNB-UHFFFAOYSA-N
MW442.51 g/mol
LogP4.30
Rot. Bonds7

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

5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one (PubChem CID 135151995) has the molecular formula C23H23FN2O4S and a molecular weight of 442.51 g/mol. Its IUPAC name is 5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one
PubChem CID135151995
Molecular FormulaC23H23FN2O4S
Molecular Weight442.51 g/mol
Exact Mass442.14
IUPAC Name5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one
SMILES[H]N=S(=O)(CC)c1ccc(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)cc1
InChIInChI=1S/C23H23FN2O4S/c1-2-31(25,28)21-7-3-16(4-8-21)14-30-23-15-29-20(10-22(23)27)13-26-11-17-5-6-19(24)9-18(17)12-26/h3-10,15,25H,2,11-14H2,1H3
InChIKeyAMXDXGVSDPWRNB-UHFFFAOYSA-N
XLogP4.30
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one?
The IUPAC name of 5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one (CID 135151995) is 5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one.
What is the SMILES notation for 5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one?
The canonical SMILES for 5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one is [H]N=S(=O)(CC)c1ccc(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)cc1.
What is the InChIKey of 5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one?
The InChIKey is AMXDXGVSDPWRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4S/c1-2-31(25,28)21-7-3-16(4-8-21)14-30-23-15-29-20(10-22(23)27)13-26-11-17-5-6-19(24)9-18(17)12-26/h3-10,15,25H,2,11-14H2,1H3.
What are the key properties of 5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one?
5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one has a molecular weight of 442.51 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(ethylsulfonimidoyl)phenyl]methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one is sourced from PubChem (CID 135151995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).