3-[2-(2-fluoro-5-methoxyphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione

C20H19FN2O5S — CID 177339728

IUPAC3-[2-(2-fluoro-5-methoxyphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
SMILESCOc1ccc(F)c(S(=O)(=O)N2Cc3ccc(C4CCC(=O)NC4=O)cc3C2)c1
InChIInChI=1S/C20H19FN2O5S/c1-28-15-4-6-17(21)18(9-15)29(26,27)23-10-13-3-2-12(8-14(13)11-23)16-5-7-19(24)22-20(16)25/h2-4,6,8-9,16H,5,7,10-11H2,1H3,(H,22,24,25)
InChIKeyDCOKEJOXRHYUGX-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.06
Rot. Bonds4

About 3-[2-(2-fluoro-5-methoxyphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione

3-[2-(2-fluoro-5-methoxyphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione (PubChem CID 177339728) has the molecular formula C20H19FN2O5S and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-[2-(2-fluoro-5-methoxyphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-(2-fluoro-5-methoxyphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
PubChem CID177339728
Molecular FormulaC20H19FN2O5S
Molecular Weight418.45 g/mol
Exact Mass418.10
IUPAC Name3-[2-(2-fluoro-5-methoxyphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione
SMILESCOc1ccc(F)c(S(=O)(=O)N2Cc3ccc(C4CCC(=O)NC4=O)cc3C2)c1
InChIInChI=1S/C20H19FN2O5S/c1-28-15-4-6-17(21)18(9-15)29(26,27)23-10-13-3-2-12(8-14(13)11-23)16-5-7-19(24)22-20(16)25/h2-4,6,8-9,16H,5,7,10-11H2,1H3,(H,22,24,25)
InChIKeyDCOKEJOXRHYUGX-UHFFFAOYSA-N
XLogP2.06
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoro-5-methoxyphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione?
The IUPAC name of 3-[2-(2-fluoro-5-methoxyphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione (CID 177339728) is 3-[2-(2-fluoro-5-methoxyphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-(2-fluoro-5-methoxyphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-(2-fluoro-5-methoxyphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione is COc1ccc(F)c(S(=O)(=O)N2Cc3ccc(C4CCC(=O)NC4=O)cc3C2)c1.
What is the InChIKey of 3-[2-(2-fluoro-5-methoxyphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione?
The InChIKey is DCOKEJOXRHYUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O5S/c1-28-15-4-6-17(21)18(9-15)29(26,27)23-10-13-3-2-12(8-14(13)11-23)16-5-7-19(24)22-20(16)25/h2-4,6,8-9,16H,5,7,10-11H2,1H3,(H,22,24,25).
What are the key properties of 3-[2-(2-fluoro-5-methoxyphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione?
3-[2-(2-fluoro-5-methoxyphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione has a molecular weight of 418.45 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluoro-5-methoxyphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]piperidine-2,6-dione is sourced from PubChem (CID 177339728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).