3-[7-[(4-ethylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H22N2O6S — CID 67368709

IUPAC3-[7-[(4-ethylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCS(=O)(=O)c1ccc(COC2=C3CN(C4CCC(=O)NC4=O)C=C3C=CC2=O)cc1
InChIInChI=1S/C22H22N2O6S/c1-2-31(28,29)16-6-3-14(4-7-16)13-30-21-17-12-24(11-15(17)5-9-19(21)25)18-8-10-20(26)23-22(18)27/h3-7,9,11,18H,2,8,10,12-13H2,1H3,(H,23,26,27)
InChIKeyQHZUIMFUEYGBHZ-UHFFFAOYSA-N
MW442.49 g/mol
LogP1.39
Rot. Bonds6

About 3-[7-[(4-ethylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[(4-ethylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 67368709) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is 3-[7-[(4-ethylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[(4-ethylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID67368709
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name3-[7-[(4-ethylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCS(=O)(=O)c1ccc(COC2=C3CN(C4CCC(=O)NC4=O)C=C3C=CC2=O)cc1
InChIInChI=1S/C22H22N2O6S/c1-2-31(28,29)16-6-3-14(4-7-16)13-30-21-17-12-24(11-15(17)5-9-19(21)25)18-8-10-20(26)23-22(18)27/h3-7,9,11,18H,2,8,10,12-13H2,1H3,(H,23,26,27)
InChIKeyQHZUIMFUEYGBHZ-UHFFFAOYSA-N
XLogP1.39
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-6-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67366467
3-[7-[(4-methylsulfonylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53354517
2-(2,6-dioxopiperidin-3-yl)-5-[3-(4-ethylsulfonylphenyl)-3-oxopropyl]isoindole-1,3-dione
CID 146914502
3-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167543714
3-[6-[4-[(4-ethylsulfonylphenyl)methyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309506
2-(2,6-dioxopiperidin-3-yl)-N-(4-ethylsulfonylbenzoyl)-3-oxo-1H-isoindole-5-carboxamide
CID 67023258
N-(2,6-dioxopiperidin-3-yl)-4-ethylsulfonylbenzamide
CID 146124036
2-(2,6-dioxopiperidin-3-yl)-5-(2-phenylmethoxyethyl)isoindole-1,3-dione
CID 146411095
3-[7-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67336136
3-[4-[(4-chlorophenyl)methoxy]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 163697364
2-(2,6-dioxopiperidin-3-yl)-4-[(4-methylsulfanylphenyl)methoxy]isoindole-1,3-dione
CID 138710774
3-(5-methoxy-3-oxo-6-phenylmethoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342515

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(4-ethylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[(4-ethylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 67368709) is 3-[7-[(4-ethylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[(4-ethylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[(4-ethylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCS(=O)(=O)c1ccc(COC2=C3CN(C4CCC(=O)NC4=O)C=C3C=CC2=O)cc1.
What is the InChIKey of 3-[7-[(4-ethylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QHZUIMFUEYGBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-2-31(28,29)16-6-3-14(4-7-16)13-30-21-17-12-24(11-15(17)5-9-19(21)25)18-8-10-20(26)23-22(18)27/h3-7,9,11,18H,2,8,10,12-13H2,1H3,(H,23,26,27).
What are the key properties of 3-[7-[(4-ethylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[(4-ethylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 442.49 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(4-ethylsulfonylphenyl)methoxy]-6-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 67368709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).