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

C20H15FN4O4S — CID 46277864

IUPAC2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5-methyl-2-pyridinyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)nc1
InChIInChI=1S/C20H15FN4O4S/c1-12-4-7-17(23-10-12)24-30(28,29)16-9-14(21)6-5-13(16)11-25-19(26)15-3-2-8-22-18(15)20(25)27/h2-10H,11H2,1H3,(H,23,24)
InChIKeyOJIKWRUBJKHLKU-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.52
Rot. Bonds5

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

2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5-methyl-2-pyridinyl)benzenesulfonamide (PubChem CID 46277864) has the molecular formula C20H15FN4O4S and a molecular weight of 426.43 g/mol. Its IUPAC name is 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5-methyl-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5-methyl-2-pyridinyl)benzenesulfonamide
PubChem CID46277864
Molecular FormulaC20H15FN4O4S
Molecular Weight426.43 g/mol
Exact Mass426.08
IUPAC Name2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5-methyl-2-pyridinyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)nc1
InChIInChI=1S/C20H15FN4O4S/c1-12-4-7-17(23-10-12)24-30(28,29)16-9-14(21)6-5-13(16)11-25-19(26)15-3-2-8-22-18(15)20(25)27/h2-10H,11H2,1H3,(H,23,24)
InChIKeyOJIKWRUBJKHLKU-UHFFFAOYSA-N
XLogP2.52
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5-methyl-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5-methyl-2-pyridinyl)benzenesulfonamide (CID 46277864) is 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5-methyl-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5-methyl-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5-methyl-2-pyridinyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)nc1.
What is the InChIKey of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5-methyl-2-pyridinyl)benzenesulfonamide?
The InChIKey is OJIKWRUBJKHLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O4S/c1-12-4-7-17(23-10-12)24-30(28,29)16-9-14(21)6-5-13(16)11-25-19(26)15-3-2-8-22-18(15)20(25)27/h2-10H,11H2,1H3,(H,23,24).
What are the key properties of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5-methyl-2-pyridinyl)benzenesulfonamide?
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5-methyl-2-pyridinyl)benzenesulfonamide has a molecular weight of 426.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5-methyl-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 46277864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).