ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-3-yl]methoxy]ethoxy]-4-methylbenzenesulfonate

C26H28N2O8S — CID 174995491

IUPACethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-3-yl]methoxy]ethoxy]-4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1OCCOCc1cc2ccccc2c(=O)n1C1CCC(=O)NC1=O
InChIInChI=1S/C26H28N2O8S/c1-3-36-37(32,33)23-10-8-17(2)14-22(23)35-13-12-34-16-19-15-18-6-4-5-7-20(18)26(31)28(19)21-9-11-24(29)27-25(21)30/h4-8,10,14-15,21H,3,9,11-13,16H2,1-2H3,(H,27,29,30)
InChIKeySHTWSPUVSRYIFT-UHFFFAOYSA-N
MW528.58 g/mol
LogP2.61
Rot. Bonds10

About ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-3-yl]methoxy]ethoxy]-4-methylbenzenesulfonate

ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-3-yl]methoxy]ethoxy]-4-methylbenzenesulfonate (PubChem CID 174995491) has the molecular formula C26H28N2O8S and a molecular weight of 528.58 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-3-yl]methoxy]ethoxy]-4-methylbenzenesulfonate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-3-yl]methoxy]ethoxy]-4-methylbenzenesulfonate
PubChem CID174995491
Molecular FormulaC26H28N2O8S
Molecular Weight528.58 g/mol
Exact Mass528.16
IUPAC Nameethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-3-yl]methoxy]ethoxy]-4-methylbenzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1OCCOCc1cc2ccccc2c(=O)n1C1CCC(=O)NC1=O
InChIInChI=1S/C26H28N2O8S/c1-3-36-37(32,33)23-10-8-17(2)14-22(23)35-13-12-34-16-19-15-18-6-4-5-7-20(18)26(31)28(19)21-9-11-24(29)27-25(21)30/h4-8,10,14-15,21H,3,9,11-13,16H2,1-2H3,(H,27,29,30)
InChIKeySHTWSPUVSRYIFT-UHFFFAOYSA-N
XLogP2.61
TPSA130.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-3-yl]methoxy]ethoxy]-4-methylbenzenesulfonate with MolForge

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Related Compounds

ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]-4-methylbenzenesulfonate
CID 175205343
ethyl 2-[2-(2-aminoethoxy)ethoxy]-4-methylbenzenesulfonate
CID 175036248
ethyl 4-methyl-2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzenesulfonate
CID 126673442
ethyl 2-(2-methoxyethoxy)-4-methylbenzenesulfonate
CID 87667048
ethyl 2-[1-[5-(2,4-dioxo-1,3-diazinan-1-yl)naphthalen-2-yl]piperidin-4-yl]oxy-4-methylbenzenesulfonate
CID 175565722
ethyl 2-[(4-methoxyphenyl)methoxy]-4-methylbenzenesulfonate
CID 175605329
3-[3-methyl-2-oxo-4-[2-(2-propoxyethoxy)ethoxy]benzimidazol-1-yl]piperidine-2,6-dione
CID 176968261
2-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]propoxy]ethyl 4-methylbenzenesulfonate
CID 171566923
[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl 4-methylbenzenesulfonate
CID 168871630
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]isoindole-1,3-dione
CID 147119845
3-[7-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155020267
2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 153351898

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-3-yl]methoxy]ethoxy]-4-methylbenzenesulfonate?
The IUPAC name of ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-3-yl]methoxy]ethoxy]-4-methylbenzenesulfonate (CID 174995491) is ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-3-yl]methoxy]ethoxy]-4-methylbenzenesulfonate.
What is the SMILES notation for ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-3-yl]methoxy]ethoxy]-4-methylbenzenesulfonate?
The canonical SMILES for ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-3-yl]methoxy]ethoxy]-4-methylbenzenesulfonate is CCOS(=O)(=O)c1ccc(C)cc1OCCOCc1cc2ccccc2c(=O)n1C1CCC(=O)NC1=O.
What is the InChIKey of ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-3-yl]methoxy]ethoxy]-4-methylbenzenesulfonate?
The InChIKey is SHTWSPUVSRYIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O8S/c1-3-36-37(32,33)23-10-8-17(2)14-22(23)35-13-12-34-16-19-15-18-6-4-5-7-20(18)26(31)28(19)21-9-11-24(29)27-25(21)30/h4-8,10,14-15,21H,3,9,11-13,16H2,1-2H3,(H,27,29,30).
What are the key properties of ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-3-yl]methoxy]ethoxy]-4-methylbenzenesulfonate?
ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-3-yl]methoxy]ethoxy]-4-methylbenzenesulfonate has a molecular weight of 528.58 g/mol, XLogP of 2.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxoisoquinolin-3-yl]methoxy]ethoxy]-4-methylbenzenesulfonate is sourced from PubChem (CID 174995491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).