2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl methanesulfonate

C19H22N2O8S — CID 161284436

IUPAC2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C19H22N2O8S/c1-30(26,27)29-10-9-28-8-2-3-12-4-5-13-14(11-12)19(25)21(18(13)24)15-6-7-16(22)20-17(15)23/h4-5,11,15H,2-3,6-10H2,1H3,(H,20,22,23)
InChIKeyURKNSTAAGUKJSD-UHFFFAOYSA-N
MW438.46 g/mol
LogP0.01
Rot. Bonds9

About 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl methanesulfonate

2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl methanesulfonate (PubChem CID 161284436) has the molecular formula C19H22N2O8S and a molecular weight of 438.46 g/mol. Its IUPAC name is 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl methanesulfonate
PubChem CID161284436
Molecular FormulaC19H22N2O8S
Molecular Weight438.46 g/mol
Exact Mass438.11
IUPAC Name2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C19H22N2O8S/c1-30(26,27)29-10-9-28-8-2-3-12-4-5-13-14(11-12)19(25)21(18(13)24)15-6-7-16(22)20-17(15)23/h4-5,11,15H,2-3,6-10H2,1H3,(H,20,22,23)
InChIKeyURKNSTAAGUKJSD-UHFFFAOYSA-N
XLogP0.01
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 50.01
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-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl 4-methylbenzenesulfonate
CID 171566923
5-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 157474778
3-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]propanoic acid
CID 146485046
5-[3-[2-(2-azidoethoxy)ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171566813
5-[3-(2-azidoethoxy)propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 150115701
5-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163540718
2-(2,6-dioxopiperidin-3-yl)-5-(2-phenylmethoxyethyl)isoindole-1,3-dione
CID 146411095
[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl trifluoromethanesulfonate
CID 168872038
2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
CID 156828351
N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propyl]-3-methylthiophene-2-sulfonamide
CID 166425543
2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
CID 166064249
2-(2,6-dioxopiperidin-3-yl)-5-[[methyl(methylidene)-λ4-sulfanyl]methyl]isoindole-1,3-dione
CID 177161217

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl methanesulfonate?
The IUPAC name of 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl methanesulfonate (CID 161284436) is 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl methanesulfonate is CS(=O)(=O)OCCOCCCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl methanesulfonate?
The InChIKey is URKNSTAAGUKJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O8S/c1-30(26,27)29-10-9-28-8-2-3-12-4-5-13-14(11-12)19(25)21(18(13)24)15-6-7-16(22)20-17(15)23/h4-5,11,15H,2-3,6-10H2,1H3,(H,20,22,23).
What are the key properties of 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl methanesulfonate?
2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl methanesulfonate has a molecular weight of 438.46 g/mol, XLogP of 0.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl methanesulfonate is sourced from PubChem (CID 161284436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).