ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]-4-methylbenzenesulfonate

C24H26N2O7S2 — CID 175205343

IUPACethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]-4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1OCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C24H26N2O7S2/c1-3-33-35(30,31)21-9-7-15(2)13-19(21)32-11-12-34-20-6-4-5-16-17(20)14-26(24(16)29)18-8-10-22(27)25-23(18)28/h4-7,9,13,18H,3,8,10-12,14H2,1-2H3,(H,25,27,28)
InChIKeyAQEUTXHJVQVHFK-UHFFFAOYSA-N
MW518.61 g/mol
LogP2.65
Rot. Bonds9

About ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]-4-methylbenzenesulfonate

ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]-4-methylbenzenesulfonate (PubChem CID 175205343) has the molecular formula C24H26N2O7S2 and a molecular weight of 518.61 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]-4-methylbenzenesulfonate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]-4-methylbenzenesulfonate
PubChem CID175205343
Molecular FormulaC24H26N2O7S2
Molecular Weight518.61 g/mol
Exact Mass518.12
IUPAC Nameethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]-4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1OCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C24H26N2O7S2/c1-3-33-35(30,31)21-9-7-15(2)13-19(21)32-11-12-34-20-6-4-5-16-17(20)14-26(24(16)29)18-8-10-22(27)25-23(18)28/h4-7,9,13,18H,3,8,10-12,14H2,1-2H3,(H,25,27,28)
InChIKeyAQEUTXHJVQVHFK-UHFFFAOYSA-N
XLogP2.65
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 52.65
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'}

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Related Compounds

2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid
CID 151379505
3-[3-oxo-7-(2-phenylethylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162648894
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]ethyl 4-methylbenzenesulfonate
CID 151394845
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoic acid
CID 151909343
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]propyl 4-methylbenzenesulfonate
CID 150838314
3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689612
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanamide
CID 175732958
3-[7-[(2-methylphenyl)methylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155562885
3-[7-[2-[[4-(2-aminoethoxymethyl)piperazin-1-yl]methoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 153351918
3-(7-decoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-ethoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-heptoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-nonoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-octoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(3-oxo-7-undecoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 159605896
8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride
CID 162427147
12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid
CID 153351519

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]-4-methylbenzenesulfonate?
The IUPAC name of ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]-4-methylbenzenesulfonate (CID 175205343) is ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]-4-methylbenzenesulfonate.
What is the SMILES notation for ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]-4-methylbenzenesulfonate?
The canonical SMILES for ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]-4-methylbenzenesulfonate is CCOS(=O)(=O)c1ccc(C)cc1OCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]-4-methylbenzenesulfonate?
The InChIKey is AQEUTXHJVQVHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7S2/c1-3-33-35(30,31)21-9-7-15(2)13-19(21)32-11-12-34-20-6-4-5-16-17(20)14-26(24(16)29)18-8-10-22(27)25-23(18)28/h4-7,9,13,18H,3,8,10-12,14H2,1-2H3,(H,25,27,28).
What are the key properties of ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]-4-methylbenzenesulfonate?
ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]-4-methylbenzenesulfonate has a molecular weight of 518.61 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]-4-methylbenzenesulfonate is sourced from PubChem (CID 175205343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).