[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 4-methylbenzenesulfonate

C21H18N2O7S — CID 168871630

IUPAC[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C21H18N2O7S/c1-12-5-7-14(8-6-12)31(28,29)30-11-13-3-2-4-15-18(13)21(27)23(20(15)26)16-9-10-17(24)22-19(16)25/h2-8,16H,9-11H2,1H3,(H,22,24,25)
InChIKeyRWQLBRSEDAYDHV-UHFFFAOYSA-N
MW442.45 g/mol
LogP1.30
Rot. Bonds5

About [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 4-methylbenzenesulfonate

[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 168871630) has the molecular formula C21H18N2O7S and a molecular weight of 442.45 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID168871630
Molecular FormulaC21H18N2O7S
Molecular Weight442.45 g/mol
Exact Mass442.08
IUPAC Name[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C21H18N2O7S/c1-12-5-7-14(8-6-12)31(28,29)30-11-13-3-2-4-15-18(13)21(27)23(20(15)26)16-9-10-17(24)22-19(16)25/h2-8,16H,9-11H2,1H3,(H,22,24,25)
InChIKeyRWQLBRSEDAYDHV-UHFFFAOYSA-N
XLogP1.30
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 153351898
5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl 4-methylbenzenesulfonate
CID 166545616
2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 152541003
7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylheptyl 4-methylbenzenesulfonate
CID 150364211
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811
4-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 154670467
2-(2,6-dioxopiperidin-3-yl)-4-(4-methylphenyl)sulfanylisoindole-1,3-dione
CID 162643702
2-(2,6-dioxopiperidin-3-yl)-4-methylsulfonylisoindole-1,3-dione
CID 150998829
2-(2,6-dioxopiperidin-3-yl)-4-undecylisoindole-1,3-dione
CID 158773174
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 4-methylbenzenesulfonate (CID 168871630) is [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is RWQLBRSEDAYDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O7S/c1-12-5-7-14(8-6-12)31(28,29)30-11-13-3-2-4-15-18(13)21(27)23(20(15)26)16-9-10-17(24)22-19(16)25/h2-8,16H,9-11H2,1H3,(H,22,24,25).
What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 4-methylbenzenesulfonate?
[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 442.45 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 168871630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).