3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1-(2-methylphenyl)propane-1-sulfonic acid

C28H31N3O7S — CID 169092478

IUPAC3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1-(2-methylphenyl)propane-1-sulfonic acid
SMILESCc1ccccc1C(CCC1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)S(=O)(=O)O
InChIInChI=1S/C28H31N3O7S/c1-17-4-2-3-5-20(17)24(39(36,37)38)10-6-18-12-14-30(15-13-18)19-7-8-21-22(16-19)28(35)31(27(21)34)23-9-11-25(32)29-26(23)33/h2-5,7-8,16,18,23-24H,6,9-15H2,1H3,(H,29,32,33)(H,36,37,38)
InChIKeyKCJYYCAHSMMQHJ-UHFFFAOYSA-N
MW553.64 g/mol
LogP3.02
Rot. Bonds7

About 3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1-(2-methylphenyl)propane-1-sulfonic acid

3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1-(2-methylphenyl)propane-1-sulfonic acid (PubChem CID 169092478) has the molecular formula C28H31N3O7S and a molecular weight of 553.64 g/mol. Its IUPAC name is 3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1-(2-methylphenyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1-(2-methylphenyl)propane-1-sulfonic acid
PubChem CID169092478
Molecular FormulaC28H31N3O7S
Molecular Weight553.64 g/mol
Exact Mass553.19
IUPAC Name3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1-(2-methylphenyl)propane-1-sulfonic acid
SMILESCc1ccccc1C(CCC1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)S(=O)(=O)O
InChIInChI=1S/C28H31N3O7S/c1-17-4-2-3-5-20(17)24(39(36,37)38)10-6-18-12-14-30(15-13-18)19-7-8-21-22(16-19)28(35)31(27(21)34)23-9-11-25(32)29-26(23)33/h2-5,7-8,16,18,23-24H,6,9-15H2,1H3,(H,29,32,33)(H,36,37,38)
InChIKeyKCJYYCAHSMMQHJ-UHFFFAOYSA-N
XLogP3.02
TPSA141.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione
CID 146485030
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-N-methylacetamide
CID 175659721
2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]isoindole-1,3-dione
CID 156866954
5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156866654
2-(2,6-dioxopiperidin-3-yl)-5-(3-iodopyrrolidin-1-yl)isoindole-1,3-dione
CID 155177559
2-(2,6-dioxopiperidin-3-yl)-5-(4-methylpiperazin-1-yl)isoindole-1,3-dione;ethane
CID 171786631
2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione
CID 134413720
(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxylic acid
CID 134413856
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperidin-4-ylmethyl)phenyl]methyl]piperidin-1-yl]isoindole-1,3-dione
CID 165137740
tert-butyl 2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]acetate
CID 170836056
5-[4-[[4-(2,2-dimethoxyethyl)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;molecular hydrogen
CID 156867003

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1-(2-methylphenyl)propane-1-sulfonic acid?
The IUPAC name of 3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1-(2-methylphenyl)propane-1-sulfonic acid (CID 169092478) is 3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1-(2-methylphenyl)propane-1-sulfonic acid.
What is the SMILES notation for 3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1-(2-methylphenyl)propane-1-sulfonic acid?
The canonical SMILES for 3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1-(2-methylphenyl)propane-1-sulfonic acid is Cc1ccccc1C(CCC1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)S(=O)(=O)O.
What is the InChIKey of 3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1-(2-methylphenyl)propane-1-sulfonic acid?
The InChIKey is KCJYYCAHSMMQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O7S/c1-17-4-2-3-5-20(17)24(39(36,37)38)10-6-18-12-14-30(15-13-18)19-7-8-21-22(16-19)28(35)31(27(21)34)23-9-11-25(32)29-26(23)33/h2-5,7-8,16,18,23-24H,6,9-15H2,1H3,(H,29,32,33)(H,36,37,38).
What are the key properties of 3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1-(2-methylphenyl)propane-1-sulfonic acid?
3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1-(2-methylphenyl)propane-1-sulfonic acid has a molecular weight of 553.64 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-1-(2-methylphenyl)propane-1-sulfonic acid is sourced from PubChem (CID 169092478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).