7-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]heptyl 4-methylbenzenesulfonate

C27H32N2O6S — CID 169092376

IUPAC7-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]heptyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1
InChIInChI=1S/C27H32N2O6S/c1-19-8-12-22(13-9-19)36(33,34)35-16-6-4-2-3-5-7-20-10-11-21-18-29(27(32)23(21)17-20)24-14-15-25(30)28-26(24)31/h8-13,17,24H,2-7,14-16,18H2,1H3,(H,28,30,31)
InChIKeyLKHLCSPTOAPTGO-UHFFFAOYSA-N
MW512.63 g/mol
LogP3.65
Rot. Bonds11

About 7-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]heptyl 4-methylbenzenesulfonate

7-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]heptyl 4-methylbenzenesulfonate (PubChem CID 169092376) has the molecular formula C27H32N2O6S and a molecular weight of 512.63 g/mol. Its IUPAC name is 7-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]heptyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name7-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]heptyl 4-methylbenzenesulfonate
PubChem CID169092376
Molecular FormulaC27H32N2O6S
Molecular Weight512.63 g/mol
Exact Mass512.20
IUPAC Name7-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]heptyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1
InChIInChI=1S/C27H32N2O6S/c1-19-8-12-22(13-9-19)36(33,34)35-16-6-4-2-3-5-7-20-10-11-21-18-29(27(32)23(21)17-20)24-14-15-25(30)28-26(24)31/h8-13,17,24H,2-7,14-16,18H2,1H3,(H,28,30,31)
InChIKeyLKHLCSPTOAPTGO-UHFFFAOYSA-N
XLogP3.65
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-3-oxo-1H-isoindol-5-yl]heptyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl 4-methylbenzenesulfonate
CID 171566923
3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163614917
(3R)-3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 174302674
ethane;3-(5-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155599247
N-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-4-methylbenzenesulfonamide
CID 164938613
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
3-[5-[(2-fluoro-5-methylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167604449
3-[5-[(4-tert-butylphenyl)sulfonylmethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167543714
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(4-methylphenyl)carbamate
CID 164584202
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

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]heptyl 4-methylbenzenesulfonate?
The IUPAC name of 7-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]heptyl 4-methylbenzenesulfonate (CID 169092376) is 7-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]heptyl 4-methylbenzenesulfonate.
What is the SMILES notation for 7-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]heptyl 4-methylbenzenesulfonate?
The canonical SMILES for 7-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]heptyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1.
What is the InChIKey of 7-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]heptyl 4-methylbenzenesulfonate?
The InChIKey is LKHLCSPTOAPTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6S/c1-19-8-12-22(13-9-19)36(33,34)35-16-6-4-2-3-5-7-20-10-11-21-18-29(27(32)23(21)17-20)24-14-15-25(30)28-26(24)31/h8-13,17,24H,2-7,14-16,18H2,1H3,(H,28,30,31).
What are the key properties of 7-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]heptyl 4-methylbenzenesulfonate?
7-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]heptyl 4-methylbenzenesulfonate has a molecular weight of 512.63 g/mol, XLogP of 3.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]heptyl 4-methylbenzenesulfonate is sourced from PubChem (CID 169092376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).