7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylheptyl 4-methylbenzenesulfonate

C27H30N2O8S2 — CID 150364211

IUPAC7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylheptyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCS(=O)c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C27H30N2O8S2/c1-18-10-12-19(13-11-18)39(35,36)37-16-5-3-2-4-6-17-38(34)22-9-7-8-20-24(22)27(33)29(26(20)32)21-14-15-23(30)28-25(21)31/h7-13,21H,2-6,14-17H2,1H3,(H,28,30,31)
InChIKeyGWISRCIYQVEXFE-UHFFFAOYSA-N
MW574.68 g/mol
LogP2.86
Rot. Bonds12

About 7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylheptyl 4-methylbenzenesulfonate

7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylheptyl 4-methylbenzenesulfonate (PubChem CID 150364211) has the molecular formula C27H30N2O8S2 and a molecular weight of 574.68 g/mol. Its IUPAC name is 7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylheptyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylheptyl 4-methylbenzenesulfonate
PubChem CID150364211
Molecular FormulaC27H30N2O8S2
Molecular Weight574.68 g/mol
Exact Mass574.14
IUPAC Name7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylheptyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCS(=O)c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C27H30N2O8S2/c1-18-10-12-19(13-11-18)39(35,36)37-16-5-3-2-4-6-17-38(34)22-9-7-8-20-24(22)27(33)29(26(20)32)21-14-15-23(30)28-25(21)31/h7-13,21H,2-6,14-17H2,1H3,(H,28,30,31)
InChIKeyGWISRCIYQVEXFE-UHFFFAOYSA-N
XLogP2.86
TPSA143.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylheptyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfinyl]butyl 4-methylbenzenesulfonate
CID 150014079
5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl 4-methylbenzenesulfonate
CID 166545616
[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 4-methylbenzenesulfonate
CID 168871630
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
2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 153351898
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
6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexyl 4-methylbenzenesulfonate
CID 162512411
4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylsulfinyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153351547
2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl 4-methylbenzenesulfonate
CID 171566923
4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylethoxy]ethylamino]-4-oxobutanoic acid
CID 153351586
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]propyl 4-methylbenzenesulfonate
CID 150838314
2-(2,6-dioxopiperidin-3-yl)-4-(11-oxododecoxy)isoindole-1,3-dione
CID 170374507

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylheptyl 4-methylbenzenesulfonate?
The IUPAC name of 7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylheptyl 4-methylbenzenesulfonate (CID 150364211) is 7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylheptyl 4-methylbenzenesulfonate.
What is the SMILES notation for 7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylheptyl 4-methylbenzenesulfonate?
The canonical SMILES for 7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylheptyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCCS(=O)c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylheptyl 4-methylbenzenesulfonate?
The InChIKey is GWISRCIYQVEXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O8S2/c1-18-10-12-19(13-11-18)39(35,36)37-16-5-3-2-4-6-17-38(34)22-9-7-8-20-24(22)27(33)29(26(20)32)21-14-15-23(30)28-25(21)31/h7-13,21H,2-6,14-17H2,1H3,(H,28,30,31).
What are the key properties of 7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylheptyl 4-methylbenzenesulfonate?
7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylheptyl 4-methylbenzenesulfonate has a molecular weight of 574.68 g/mol, XLogP of 2.86, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfinylheptyl 4-methylbenzenesulfonate is sourced from PubChem (CID 150364211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).