3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-1-yl]benzenesulfonamide

C21H16N6O6S — CID 167956148

IUPAC3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-n2cc(-c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)c1
InChIInChI=1S/C21H16N6O6S/c22-34(32,33)13-3-1-2-12(9-13)26-10-16(24-25-26)11-4-5-14-15(8-11)21(31)27(20(14)30)17-6-7-18(28)23-19(17)29/h1-5,8-10,17H,6-7H2,(H2,22,32,33)(H,23,28,29)
InChIKeyDYPLMXIJDBVASD-UHFFFAOYSA-N
MW480.46 g/mol
LogP-0.02
Rot. Bonds4

About 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-1-yl]benzenesulfonamide

3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-1-yl]benzenesulfonamide (PubChem CID 167956148) has the molecular formula C21H16N6O6S and a molecular weight of 480.46 g/mol. Its IUPAC name is 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-1-yl]benzenesulfonamide
PubChem CID167956148
Molecular FormulaC21H16N6O6S
Molecular Weight480.46 g/mol
Exact Mass480.09
IUPAC Name3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-n2cc(-c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)c1
InChIInChI=1S/C21H16N6O6S/c22-34(32,33)13-3-1-2-12(9-13)26-10-16(24-25-26)11-4-5-14-15(8-11)21(31)27(20(14)30)17-6-7-18(28)23-19(17)29/h1-5,8-10,17H,6-7H2,(H2,22,32,33)(H,23,28,29)
InChIKeyDYPLMXIJDBVASD-UHFFFAOYSA-N
XLogP-0.02
TPSA174.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167954513
2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-oxoazepan-3-yl)triazol-4-yl]isoindole-1,3-dione
CID 167826196
5-[4-(aminomethyl)triazol-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 170914777
2-(2,6-dioxopiperidin-3-yl)-5-[4-(1-hydroxy-2-phenylethyl)triazol-1-yl]isoindole-1,3-dione
CID 167968292
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
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-4-sulfonamide
CID 154689780
3-[5-[4-(2,3-dihydro-1H-inden-5-yl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166422971
3-[6-[4-(3-chloro-4-methylphenyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167948377
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
3-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]benzenesulfonamide
CID 164938543

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-1-yl]benzenesulfonamide?
The IUPAC name of 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-1-yl]benzenesulfonamide (CID 167956148) is 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1cccc(-n2cc(-c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)c1.
What is the InChIKey of 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-1-yl]benzenesulfonamide?
The InChIKey is DYPLMXIJDBVASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O6S/c22-34(32,33)13-3-1-2-12(9-13)26-10-16(24-25-26)11-4-5-14-15(8-11)21(31)27(20(14)30)17-6-7-18(28)23-19(17)29/h1-5,8-10,17H,6-7H2,(H2,22,32,33)(H,23,28,29).
What are the key properties of 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-1-yl]benzenesulfonamide?
3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-1-yl]benzenesulfonamide has a molecular weight of 480.46 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 167956148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).