[6-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2-(trifluoromethoxy)benzenesulfonate

C20H14F3N3O8S — CID 172602502

IUPAC[6-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2-(trifluoromethoxy)benzenesulfonate
SMILESNc1cc2c(cc1OS(=O)(=O)c1ccccc1OC(F)(F)F)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H14F3N3O8S/c21-20(22,23)33-13-3-1-2-4-15(13)35(31,32)34-14-8-10-9(7-11(14)24)18(29)26(19(10)30)12-5-6-16(27)25-17(12)28/h1-4,7-8,12H,5-6,24H2,(H,25,27,28)
InChIKeyMBUBMSJXBHZKSQ-UHFFFAOYSA-N
MW513.41 g/mol
LogP1.34
Rot. Bonds5

About [6-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2-(trifluoromethoxy)benzenesulfonate

[6-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2-(trifluoromethoxy)benzenesulfonate (PubChem CID 172602502) has the molecular formula C20H14F3N3O8S and a molecular weight of 513.41 g/mol. Its IUPAC name is [6-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name[6-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2-(trifluoromethoxy)benzenesulfonate
PubChem CID172602502
Molecular FormulaC20H14F3N3O8S
Molecular Weight513.41 g/mol
Exact Mass513.05
IUPAC Name[6-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2-(trifluoromethoxy)benzenesulfonate
SMILESNc1cc2c(cc1OS(=O)(=O)c1ccccc1OC(F)(F)F)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H14F3N3O8S/c21-20(22,23)33-13-3-1-2-4-15(13)35(31,32)34-14-8-10-9(7-11(14)24)18(29)26(19(10)30)12-5-6-16(27)25-17(12)28/h1-4,7-8,12H,5-6,24H2,(H,25,27,28)
InChIKeyMBUBMSJXBHZKSQ-UHFFFAOYSA-N
XLogP1.34
TPSA162.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.41
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 175762489
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
3-[5-fluoro-3-oxo-7-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309599
[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl trifluoromethanesulfonate
CID 168872038
2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-4-sulfonamide
CID 154689780
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176
2-(2,6-dioxopiperidin-3-yl)-5-hydroxy-6-methoxyisoindole-1,3-dione
CID 163267813
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate
CID 135349767
2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione
CID 175656764
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620

Frequently Asked Questions

What is the IUPAC name of [6-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of [6-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2-(trifluoromethoxy)benzenesulfonate (CID 172602502) is [6-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for [6-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for [6-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2-(trifluoromethoxy)benzenesulfonate is Nc1cc2c(cc1OS(=O)(=O)c1ccccc1OC(F)(F)F)C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of [6-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2-(trifluoromethoxy)benzenesulfonate?
The InChIKey is MBUBMSJXBHZKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O8S/c21-20(22,23)33-13-3-1-2-4-15(13)35(31,32)34-14-8-10-9(7-11(14)24)18(29)26(19(10)30)12-5-6-16(27)25-17(12)28/h1-4,7-8,12H,5-6,24H2,(H,25,27,28).
What are the key properties of [6-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2-(trifluoromethoxy)benzenesulfonate?
[6-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2-(trifluoromethoxy)benzenesulfonate has a molecular weight of 513.41 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl] 2-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 172602502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).