2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-methylamino]ethyl methanesulfonate

C17H21N3O6S — CID 169029217

IUPAC2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-methylamino]ethyl methanesulfonate
SMILESCN(CCOS(C)(=O)=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C17H21N3O6S/c1-19(7-8-26-27(2,24)25)12-3-4-13-11(9-12)10-20(17(13)23)14-5-6-15(21)18-16(14)22/h3-4,9,14H,5-8,10H2,1-2H3,(H,18,21,22)
InChIKeyXEQOKSQIXYVANB-UHFFFAOYSA-N
MW395.44 g/mol
LogP-0.14
Rot. Bonds6

About 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-methylamino]ethyl methanesulfonate

2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-methylamino]ethyl methanesulfonate (PubChem CID 169029217) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-methylamino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-methylamino]ethyl methanesulfonate
PubChem CID169029217
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Name2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-methylamino]ethyl methanesulfonate
SMILESCN(CCOS(C)(=O)=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C17H21N3O6S/c1-19(7-8-26-27(2,24)25)12-3-4-13-11(9-12)10-20(17(13)23)14-5-6-15(21)18-16(14)22/h3-4,9,14H,5-8,10H2,1-2H3,(H,18,21,22)
InChIKeyXEQOKSQIXYVANB-UHFFFAOYSA-N
XLogP-0.14
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-methylamino]ethyl methanesulfonate with MolForge

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Related Compounds

3-[6-[methyl(pyrrolidin-3-yl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174206747
3-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167612932
3-[6-(2-bromoethoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167272836
3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methanesulfonic acid
CID 86630765
3-[6-[methyl-[(1S,2S)-2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151505087
3-[6-[methyl-[2-(methylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146296247
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;ethane
CID 153391942
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146300156
2-(2,6-dioxopiperidin-3-yl)-5-[2-methoxyethyl(methyl)amino]isoindole-1,3-dione
CID 175658480
3-(6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;ethane
CID 153391960
3-[6-[methyl-[(1R,6R)-6-(methylamino)cyclohex-3-en-1-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 147938399
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-methylamino]ethyl methanesulfonate?
The IUPAC name of 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-methylamino]ethyl methanesulfonate (CID 169029217) is 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-methylamino]ethyl methanesulfonate.
What is the SMILES notation for 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-methylamino]ethyl methanesulfonate?
The canonical SMILES for 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-methylamino]ethyl methanesulfonate is CN(CCOS(C)(=O)=O)c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-methylamino]ethyl methanesulfonate?
The InChIKey is XEQOKSQIXYVANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-19(7-8-26-27(2,24)25)12-3-4-13-11(9-12)10-20(17(13)23)14-5-6-15(21)18-16(14)22/h3-4,9,14H,5-8,10H2,1-2H3,(H,18,21,22).
What are the key properties of 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-methylamino]ethyl methanesulfonate?
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-methylamino]ethyl methanesulfonate has a molecular weight of 395.44 g/mol, XLogP of -0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-methylamino]ethyl methanesulfonate is sourced from PubChem (CID 169029217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).