2-(2,6-dioxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione

C22H19N3O7S — CID 158125813

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione
SMILESCS(=O)(=O)c1ccc(C(=O)CCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)nc1
InChIInChI=1S/C22H19N3O7S/c1-33(31,32)13-4-6-16(23-11-13)18(26)8-3-12-2-5-14-15(10-12)22(30)25(21(14)29)17-7-9-19(27)24-20(17)28/h2,4-6,10-11,17H,3,7-9H2,1H3,(H,24,27,28)
InChIKeyFSDSCEDCJRSGGA-UHFFFAOYSA-N
MW469.48 g/mol
LogP0.70
Rot. Bonds6

About 2-(2,6-dioxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione (PubChem CID 158125813) has the molecular formula C22H19N3O7S and a molecular weight of 469.48 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione
PubChem CID158125813
Molecular FormulaC22H19N3O7S
Molecular Weight469.48 g/mol
Exact Mass469.09
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione
SMILESCS(=O)(=O)c1ccc(C(=O)CCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)nc1
InChIInChI=1S/C22H19N3O7S/c1-33(31,32)13-4-6-16(23-11-13)18(26)8-3-12-2-5-14-15(10-12)22(30)25(21(14)29)17-7-9-19(27)24-20(17)28/h2,4-6,10-11,17H,3,7-9H2,1H3,(H,24,27,28)
InChIKeyFSDSCEDCJRSGGA-UHFFFAOYSA-N
XLogP0.70
TPSA147.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-[3-(4-ethylsulfonylphenyl)-3-oxopropyl]isoindole-1,3-dione
CID 146914502
2-(2,6-dioxopiperidin-3-yl)-5-[3-(6-ethylsulfanylpyridazin-3-yl)-3-oxopropyl]isoindole-1,3-dione
CID 153205008
5-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 157474778
2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl methanesulfonate
CID 161284436
3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]propanoic acid
CID 146485046
2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl 4-methylbenzenesulfonate
CID 171566923
2-(2,6-dioxopiperidin-3-yl)-5-[[methyl(methylidene)-λ4-sulfanyl]methyl]isoindole-1,3-dione
CID 177161217
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-4-(2-oxopropyl)benzenesulfonamide
CID 167557281
[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl trifluoromethanesulfonate
CID 168872038
(2R,6S)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-2,6-dimethylmorpholine-4-carboxamide
CID 166425521
2-(2,6-dioxopiperidin-3-yl)-5-(2-phenylmethoxyethyl)isoindole-1,3-dione
CID 146411095
5-[(2-tert-butylphenyl)sulfonylmethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167564759

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione (CID 158125813) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione is CS(=O)(=O)c1ccc(C(=O)CCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)nc1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is FSDSCEDCJRSGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O7S/c1-33(31,32)13-4-6-16(23-11-13)18(26)8-3-12-2-5-14-15(10-12)22(30)25(21(14)29)17-7-9-19(27)24-20(17)28/h2,4-6,10-11,17H,3,7-9H2,1H3,(H,24,27,28).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 469.48 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 158125813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).