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

C13H8IN3O4S — CID 10812489

IUPAC4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-iodobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(I)c1
InChIInChI=1S/C13H8IN3O4S/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)
InChIKeyZFYVIPOMBDUWLR-UHFFFAOYSA-N
MW429.20 g/mol
LogP1.13
Rot. Bonds2

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

4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-iodobenzenesulfonamide (PubChem CID 10812489) has the molecular formula C13H8IN3O4S and a molecular weight of 429.20 g/mol. Its IUPAC name is 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-iodobenzenesulfonamide.

Molecular Properties

Compound Name4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-iodobenzenesulfonamide
PubChem CID10812489
Molecular FormulaC13H8IN3O4S
Molecular Weight429.20 g/mol
Exact Mass428.93
IUPAC Name4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-iodobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(I)c1
InChIInChI=1S/C13H8IN3O4S/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)
InChIKeyZFYVIPOMBDUWLR-UHFFFAOYSA-N
XLogP1.13
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.20
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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)-3-iodobenzenesulfonamide?
The IUPAC name of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-iodobenzenesulfonamide (CID 10812489) is 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-iodobenzenesulfonamide.
What is the SMILES notation for 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-iodobenzenesulfonamide?
The canonical SMILES for 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-iodobenzenesulfonamide is NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(I)c1.
What is the InChIKey of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-iodobenzenesulfonamide?
The InChIKey is ZFYVIPOMBDUWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8IN3O4S/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-iodobenzenesulfonamide?
4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-iodobenzenesulfonamide has a molecular weight of 429.20 g/mol, XLogP of 1.13, 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-iodobenzenesulfonamide is sourced from PubChem (CID 10812489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).