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

C22H27FN2O5S — CID 135151896

IUPAC5-[(1-ethylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one
SMILESCCS(=O)(=O)N1CCC(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)CC1
InChIInChI=1S/C22H27FN2O5S/c1-2-31(27,28)25-7-5-16(6-8-25)14-30-22-15-29-20(10-21(22)26)13-24-11-17-3-4-19(23)9-18(17)12-24/h3-4,9-10,15-16H,2,5-8,11-14H2,1H3
InChIKeyMWHSBTOQSRJENA-UHFFFAOYSA-N
MW450.53 g/mol
LogP2.74
Rot. Bonds7

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

5-[(1-ethylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one (PubChem CID 135151896) has the molecular formula C22H27FN2O5S and a molecular weight of 450.53 g/mol. Its IUPAC name is 5-[(1-ethylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(1-ethylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one
PubChem CID135151896
Molecular FormulaC22H27FN2O5S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC Name5-[(1-ethylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one
SMILESCCS(=O)(=O)N1CCC(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)CC1
InChIInChI=1S/C22H27FN2O5S/c1-2-31(27,28)25-7-5-16(6-8-25)14-30-22-15-29-20(10-21(22)26)13-24-11-17-3-4-19(23)9-18(17)12-24/h3-4,9-10,15-16H,2,5-8,11-14H2,1H3
InChIKeyMWHSBTOQSRJENA-UHFFFAOYSA-N
XLogP2.74
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one?
The IUPAC name of 5-[(1-ethylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one (CID 135151896) is 5-[(1-ethylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one.
What is the SMILES notation for 5-[(1-ethylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one?
The canonical SMILES for 5-[(1-ethylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one is CCS(=O)(=O)N1CCC(COc2coc(CN3Cc4ccc(F)cc4C3)cc2=O)CC1.
What is the InChIKey of 5-[(1-ethylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one?
The InChIKey is MWHSBTOQSRJENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O5S/c1-2-31(27,28)25-7-5-16(6-8-25)14-30-22-15-29-20(10-21(22)26)13-24-11-17-3-4-19(23)9-18(17)12-24/h3-4,9-10,15-16H,2,5-8,11-14H2,1H3.
What are the key properties of 5-[(1-ethylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one?
5-[(1-ethylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one has a molecular weight of 450.53 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethylsulfonylpiperidin-4-yl)methoxy]-2-[(5-fluoro-1,3-dihydroisoindol-2-yl)methyl]pyran-4-one is sourced from PubChem (CID 135151896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).