4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfinyl]butyl 4-methylbenzenesulfonate

C24H26N2O7S2 — CID 150014079

IUPAC4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfinyl]butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCS(=O)c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C24H26N2O7S2/c1-16-7-9-17(10-8-16)35(31,32)33-13-2-3-14-34(30)21-6-4-5-18-19(21)15-26(24(18)29)20-11-12-22(27)25-23(20)28/h4-10,20H,2-3,11-15H2,1H3,(H,25,27,28)
InChIKeyDDWUNIDQGTYLAC-UHFFFAOYSA-N
MW518.61 g/mol
LogP2.05
Rot. Bonds9

About 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfinyl]butyl 4-methylbenzenesulfonate

4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfinyl]butyl 4-methylbenzenesulfonate (PubChem CID 150014079) has the molecular formula C24H26N2O7S2 and a molecular weight of 518.61 g/mol. Its IUPAC name is 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfinyl]butyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfinyl]butyl 4-methylbenzenesulfonate
PubChem CID150014079
Molecular FormulaC24H26N2O7S2
Molecular Weight518.61 g/mol
Exact Mass518.12
IUPAC Name4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfinyl]butyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCS(=O)c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C24H26N2O7S2/c1-16-7-9-17(10-8-16)35(31,32)33-13-2-3-14-34(30)21-6-4-5-18-19(21)15-26(24(18)29)20-11-12-22(27)25-23(20)28/h4-10,20H,2-3,11-15H2,1H3,(H,25,27,28)
InChIKeyDDWUNIDQGTYLAC-UHFFFAOYSA-N
XLogP2.05
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfinyl]butyl 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfinyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 153351801
7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylheptyl 4-methylbenzenesulfonate
CID 150364211
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]propyl 4-methylbenzenesulfonate
CID 150838314
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]ethyl 4-methylbenzenesulfonate
CID 151394845
7-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]heptyl 4-methylbenzenesulfonate
CID 169092376
3-[7-(4-octoxyphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 141341745
5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl 4-methylbenzenesulfonate
CID 166545616
5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N-(4-methylphenyl)pentanamide
CID 166701161
3-[7-[3-[2-[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 149278520
methyl [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methanesulfonate
CID 175543319
3-[7-[(4-methylsulfonylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53354517
3-[7-(5-hydroxypentoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166586

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfinyl]butyl 4-methylbenzenesulfonate?
The IUPAC name of 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfinyl]butyl 4-methylbenzenesulfonate (CID 150014079) is 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfinyl]butyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfinyl]butyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfinyl]butyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCS(=O)c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfinyl]butyl 4-methylbenzenesulfonate?
The InChIKey is DDWUNIDQGTYLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7S2/c1-16-7-9-17(10-8-16)35(31,32)33-13-2-3-14-34(30)21-6-4-5-18-19(21)15-26(24(18)29)20-11-12-22(27)25-23(20)28/h4-10,20H,2-3,11-15H2,1H3,(H,25,27,28).
What are the key properties of 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfinyl]butyl 4-methylbenzenesulfonate?
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfinyl]butyl 4-methylbenzenesulfonate has a molecular weight of 518.61 g/mol, XLogP of 2.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfinyl]butyl 4-methylbenzenesulfonate is sourced from PubChem (CID 150014079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).