4-fluoro-2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole

C23H29FN2O5S2 — CID 166850818

IUPAC4-fluoro-2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole
SMILESCS(=O)(=O)c1cc(CN2Cc3cccc(F)c3C2)ccc1OCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C23H29FN2O5S2/c1-32(27,28)23-12-18(13-25-14-19-4-3-5-21(24)20(19)15-25)6-7-22(23)31-16-17-8-10-26(11-9-17)33(2,29)30/h3-7,12,17H,8-11,13-16H2,1-2H3
InChIKeyDTLULVYOOAPZDA-UHFFFAOYSA-N
MW496.63 g/mol
LogP2.80
Rot. Bonds7

About 4-fluoro-2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole

4-fluoro-2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole (PubChem CID 166850818) has the molecular formula C23H29FN2O5S2 and a molecular weight of 496.63 g/mol. Its IUPAC name is 4-fluoro-2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name4-fluoro-2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole
PubChem CID166850818
Molecular FormulaC23H29FN2O5S2
Molecular Weight496.63 g/mol
Exact Mass496.15
IUPAC Name4-fluoro-2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole
SMILESCS(=O)(=O)c1cc(CN2Cc3cccc(F)c3C2)ccc1OCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C23H29FN2O5S2/c1-32(27,28)23-12-18(13-25-14-19-4-3-5-21(24)20(19)15-25)6-7-22(23)31-16-17-8-10-26(11-9-17)33(2,29)30/h3-7,12,17H,8-11,13-16H2,1-2H3
InChIKeyDTLULVYOOAPZDA-UHFFFAOYSA-N
XLogP2.80
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole?
The IUPAC name of 4-fluoro-2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole (CID 166850818) is 4-fluoro-2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole.
What is the SMILES notation for 4-fluoro-2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole?
The canonical SMILES for 4-fluoro-2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole is CS(=O)(=O)c1cc(CN2Cc3cccc(F)c3C2)ccc1OCC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 4-fluoro-2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole?
The InChIKey is DTLULVYOOAPZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5S2/c1-32(27,28)23-12-18(13-25-14-19-4-3-5-21(24)20(19)15-25)6-7-22(23)31-16-17-8-10-26(11-9-17)33(2,29)30/h3-7,12,17H,8-11,13-16H2,1-2H3.
What are the key properties of 4-fluoro-2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole?
4-fluoro-2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole has a molecular weight of 496.63 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[3-methylsulfonyl-4-[(1-methylsulfonylpiperidin-4-yl)methoxy]phenyl]methyl]-1,3-dihydroisoindole is sourced from PubChem (CID 166850818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).