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

C13H9N3O4S — CID 1234749

IUPAC4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)cc1
InChIInChI=1S/C13H9N3O4S/c14-21(19,20)9-5-3-8(4-6-9)16-12(17)10-2-1-7-15-11(10)13(16)18/h1-7H,(H2,14,19,20)
InChIKeyWYIGXCYBDSWIDO-UHFFFAOYSA-N
MW303.30 g/mol
LogP0.53
Rot. Bonds2

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

4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide (PubChem CID 1234749) has the molecular formula C13H9N3O4S and a molecular weight of 303.30 g/mol. Its IUPAC name is 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide
PubChem CID1234749
Molecular FormulaC13H9N3O4S
Molecular Weight303.30 g/mol
Exact Mass303.03
IUPAC Name4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)cc1
InChIInChI=1S/C13H9N3O4S/c14-21(19,20)9-5-3-8(4-6-9)16-12(17)10-2-1-7-15-11(10)13(16)18/h1-7H,(H2,14,19,20)
InChIKeyWYIGXCYBDSWIDO-UHFFFAOYSA-N
XLogP0.53
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide?
The IUPAC name of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide (CID 1234749) is 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide.
What is the SMILES notation for 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide?
The canonical SMILES for 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide is NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)cc1.
What is the InChIKey of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide?
The InChIKey is WYIGXCYBDSWIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4S/c14-21(19,20)9-5-3-8(4-6-9)16-12(17)10-2-1-7-15-11(10)13(16)18/h1-7H,(H2,14,19,20).
What are the key properties of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide?
4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide has a molecular weight of 303.30 g/mol, XLogP of 0.53, 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)benzenesulfonamide is sourced from PubChem (CID 1234749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).