2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide

C13H9N3O4S — CID 10685830

IUPAC2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1N1C(=O)c2cccnc2C1=O
InChIInChI=1S/C13H9N3O4S/c14-21(19,20)10-6-2-1-5-9(10)16-12(17)8-4-3-7-15-11(8)13(16)18/h1-7H,(H2,14,19,20)
InChIKeyVAFAJTYDRLNBJO-UHFFFAOYSA-N
MW303.30 g/mol
LogP0.53
Rot. Bonds2

About 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide

2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide (PubChem CID 10685830) has the molecular formula C13H9N3O4S and a molecular weight of 303.30 g/mol. Its IUPAC name is 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide
PubChem CID10685830
Molecular FormulaC13H9N3O4S
Molecular Weight303.30 g/mol
Exact Mass303.03
IUPAC Name2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1N1C(=O)c2cccnc2C1=O
InChIInChI=1S/C13H9N3O4S/c14-21(19,20)10-6-2-1-5-9(10)16-12(17)8-4-3-7-15-11(8)13(16)18/h1-7H,(H2,14,19,20)
InChIKeyVAFAJTYDRLNBJO-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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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
6-(2-oxo-2-phenylethyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 852520
4-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-benzenesulfonamide
CID 1234749
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
4-(5,7-Dioxo-5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-3-fluoro-benzenesulfonamide
CID 10543744
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

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide?
The IUPAC name of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide (CID 10685830) is 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide.
What is the SMILES notation for 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide?
The canonical SMILES for 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide is NS(=O)(=O)c1ccccc1N1C(=O)c2cccnc2C1=O.
What is the InChIKey of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide?
The InChIKey is VAFAJTYDRLNBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4S/c14-21(19,20)10-6-2-1-5-9(10)16-12(17)8-4-3-7-15-11(8)13(16)18/h1-7H,(H2,14,19,20).
What are the key properties of 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide?
2-(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 2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide is sourced from PubChem (CID 10685830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).