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

C13H8ClN3O4S — CID 10806893

IUPAC3-chloro-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(Cl)c1
InChIInChI=1S/C13H8ClN3O4S/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)
InChIKeyXFDQOXYGFZCCOV-UHFFFAOYSA-N
MW337.74 g/mol
LogP1.18
Rot. Bonds2

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

3-chloro-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide (PubChem CID 10806893) has the molecular formula C13H8ClN3O4S and a molecular weight of 337.74 g/mol. Its IUPAC name is 3-chloro-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide
PubChem CID10806893
Molecular FormulaC13H8ClN3O4S
Molecular Weight337.74 g/mol
Exact Mass336.99
IUPAC Name3-chloro-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(Cl)c1
InChIInChI=1S/C13H8ClN3O4S/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)
InChIKeyXFDQOXYGFZCCOV-UHFFFAOYSA-N
XLogP1.18
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.74
LogP ≤ 51.18
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 3-chloro-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide (CID 10806893) is 3-chloro-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide is NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide?
The InChIKey is XFDQOXYGFZCCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O4S/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 3-chloro-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide?
3-chloro-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide has a molecular weight of 337.74 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzenesulfonamide is sourced from PubChem (CID 10806893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).