4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-fluorobenzenesulfonamide

C13H8FN3O4S — CID 10543744

IUPAC4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(F)c1
InChIInChI=1S/C13H8FN3O4S/c14-9-6-7(22(15,20)21)3-4-10(9)17-12(18)8-2-1-5-16-11(8)13(17)19/h1-6H,(H2,15,20,21)
InChIKeyXPNLSGVFLWAZQO-UHFFFAOYSA-N
MW321.29 g/mol
LogP0.67
Rot. Bonds2

About 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-fluorobenzenesulfonamide

4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-fluorobenzenesulfonamide (PubChem CID 10543744) has the molecular formula C13H8FN3O4S and a molecular weight of 321.29 g/mol. Its IUPAC name is 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-fluorobenzenesulfonamide
PubChem CID10543744
Molecular FormulaC13H8FN3O4S
Molecular Weight321.29 g/mol
Exact Mass321.02
IUPAC Name4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(F)c1
InChIInChI=1S/C13H8FN3O4S/c14-9-6-7(22(15,20)21)3-4-10(9)17-12(18)8-2-1-5-16-11(8)13(17)19/h1-6H,(H2,15,20,21)
InChIKeyXPNLSGVFLWAZQO-UHFFFAOYSA-N
XLogP0.67
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-N-(2-fluorophenyl)butanamide
CID 4382156
4-[(5,7-Dioxopyrrolo[3,4-b]pyrazin-6-yl)methyl]benzenesulfonamide
CID 71602538
4-(5,7-Dioxopyrrolo[3,4-b]pyrazin-6-yl)benzenesulfonamide
CID 71602539
4-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-benzenesulfonamide
CID 1234749
N-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-3-carboxamide
CID 2316496
Stk266458
CID 2961649
6-phenyl-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 704826
6-(3-methylphenyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 706271
3-Bromo-4-(5,7-dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-benzenesulfonamide
CID 10596042
4-Chloro-6-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzene-1,3-disulfonamide
CID 10645605
4-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-ylamino)-benzenesulfonamide
CID 10663338
2-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-benzenesulfonamide
CID 10685830

Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-fluorobenzenesulfonamide?
The IUPAC name of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-fluorobenzenesulfonamide (CID 10543744) is 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-fluorobenzenesulfonamide is NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(F)c1.
What is the InChIKey of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-fluorobenzenesulfonamide?
The InChIKey is XPNLSGVFLWAZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O4S/c14-9-6-7(22(15,20)21)3-4-10(9)17-12(18)8-2-1-5-16-11(8)13(17)19/h1-6H,(H2,15,20,21).
What are the key properties of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-fluorobenzenesulfonamide?
4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-fluorobenzenesulfonamide has a molecular weight of 321.29 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 10543744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).