5-[2-[3-(difluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-6-hydroxypiperidin-2-one

C20H20F2N2O5S — CID 177339719

IUPAC5-[2-[3-(difluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-6-hydroxypiperidin-2-one
SMILESO=C1CCC(c2ccc3c(c2)CN(S(=O)(=O)c2cccc(OC(F)F)c2)C3)C(O)N1
InChIInChI=1S/C20H20F2N2O5S/c21-20(22)29-15-2-1-3-16(9-15)30(27,28)24-10-13-5-4-12(8-14(13)11-24)17-6-7-18(25)23-19(17)26/h1-5,8-9,17,19-20,26H,6-7,10-11H2,(H,23,25)
InChIKeyFZLYOGFPXYXXPP-UHFFFAOYSA-N
MW438.45 g/mol
LogP2.30
Rot. Bonds5

About 5-[2-[3-(difluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-6-hydroxypiperidin-2-one

5-[2-[3-(difluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-6-hydroxypiperidin-2-one (PubChem CID 177339719) has the molecular formula C20H20F2N2O5S and a molecular weight of 438.45 g/mol. Its IUPAC name is 5-[2-[3-(difluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-6-hydroxypiperidin-2-one.

Molecular Properties

Compound Name5-[2-[3-(difluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-6-hydroxypiperidin-2-one
PubChem CID177339719
Molecular FormulaC20H20F2N2O5S
Molecular Weight438.45 g/mol
Exact Mass438.11
IUPAC Name5-[2-[3-(difluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-6-hydroxypiperidin-2-one
SMILESO=C1CCC(c2ccc3c(c2)CN(S(=O)(=O)c2cccc(OC(F)F)c2)C3)C(O)N1
InChIInChI=1S/C20H20F2N2O5S/c21-20(22)29-15-2-1-3-16(9-15)30(27,28)24-10-13-5-4-12(8-14(13)11-24)17-6-7-18(25)23-19(17)26/h1-5,8-9,17,19-20,26H,6-7,10-11H2,(H,23,25)
InChIKeyFZLYOGFPXYXXPP-UHFFFAOYSA-N
XLogP2.30
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(difluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-6-hydroxypiperidin-2-one?
The IUPAC name of 5-[2-[3-(difluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-6-hydroxypiperidin-2-one (CID 177339719) is 5-[2-[3-(difluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-6-hydroxypiperidin-2-one.
What is the SMILES notation for 5-[2-[3-(difluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-6-hydroxypiperidin-2-one?
The canonical SMILES for 5-[2-[3-(difluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-6-hydroxypiperidin-2-one is O=C1CCC(c2ccc3c(c2)CN(S(=O)(=O)c2cccc(OC(F)F)c2)C3)C(O)N1.
What is the InChIKey of 5-[2-[3-(difluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-6-hydroxypiperidin-2-one?
The InChIKey is FZLYOGFPXYXXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O5S/c21-20(22)29-15-2-1-3-16(9-15)30(27,28)24-10-13-5-4-12(8-14(13)11-24)17-6-7-18(25)23-19(17)26/h1-5,8-9,17,19-20,26H,6-7,10-11H2,(H,23,25).
What are the key properties of 5-[2-[3-(difluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-6-hydroxypiperidin-2-one?
5-[2-[3-(difluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-6-hydroxypiperidin-2-one has a molecular weight of 438.45 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(difluoromethoxy)phenyl]sulfonyl-1,3-dihydroisoindol-5-yl]-6-hydroxypiperidin-2-one is sourced from PubChem (CID 177339719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).