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

C20H16FN3O5S — CID 20917857

IUPAC2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)o1
InChIInChI=1S/C20H16FN3O5S/c1-12-4-7-15(29-12)10-23-30(27,28)17-9-14(21)6-5-13(17)11-24-19(25)16-3-2-8-22-18(16)20(24)26/h2-9,23H,10-11H2,1H3
InChIKeyIHQBIFOSMXKOPL-UHFFFAOYSA-N
MW429.43 g/mol
LogP2.40
Rot. Bonds6

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

2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide (PubChem CID 20917857) has the molecular formula C20H16FN3O5S and a molecular weight of 429.43 g/mol. Its IUPAC name is 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
PubChem CID20917857
Molecular FormulaC20H16FN3O5S
Molecular Weight429.43 g/mol
Exact Mass429.08
IUPAC Name2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)o1
InChIInChI=1S/C20H16FN3O5S/c1-12-4-7-15(29-12)10-23-30(27,28)17-9-14(21)6-5-13(17)11-24-19(25)16-3-2-8-22-18(16)20(24)26/h2-9,23H,10-11H2,1H3
InChIKeyIHQBIFOSMXKOPL-UHFFFAOYSA-N
XLogP2.40
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.40
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-methylfuran-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide (CID 20917857) is 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide is Cc1ccc(CNS(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)o1.
What is the InChIKey of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide?
The InChIKey is IHQBIFOSMXKOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O5S/c1-12-4-7-15(29-12)10-23-30(27,28)17-9-14(21)6-5-13(17)11-24-19(25)16-3-2-8-22-18(16)20(24)26/h2-9,23H,10-11H2,1H3.
What are the key properties of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide?
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide has a molecular weight of 429.43 g/mol, XLogP of 2.40, 6 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-methylfuran-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 20917857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).