2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(furan-2-ylmethyl)-N-methylbenzenesulfonamide

C20H16FN3O5S — CID 20917879

IUPAC2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(furan-2-ylmethyl)-N-methylbenzenesulfonamide
SMILESCN(Cc1ccco1)S(=O)(=O)c1cc(F)ccc1CN1C(=O)c2cccnc2C1=O
InChIInChI=1S/C20H16FN3O5S/c1-23(12-15-4-3-9-29-15)30(27,28)17-10-14(21)7-6-13(17)11-24-19(25)16-5-2-8-22-18(16)20(24)26/h2-10H,11-12H2,1H3
InChIKeyIOFYQFJUJZJVKI-UHFFFAOYSA-N
MW429.43 g/mol
LogP2.43
Rot. Bonds6

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

2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(furan-2-ylmethyl)-N-methylbenzenesulfonamide (PubChem CID 20917879) 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-(furan-2-ylmethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(furan-2-ylmethyl)-N-methylbenzenesulfonamide
PubChem CID20917879
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-(furan-2-ylmethyl)-N-methylbenzenesulfonamide
SMILESCN(Cc1ccco1)S(=O)(=O)c1cc(F)ccc1CN1C(=O)c2cccnc2C1=O
InChIInChI=1S/C20H16FN3O5S/c1-23(12-15-4-3-9-29-15)30(27,28)17-10-14(21)7-6-13(17)11-24-19(25)16-5-2-8-22-18(16)20(24)26/h2-10H,11-12H2,1H3
InChIKeyIOFYQFJUJZJVKI-UHFFFAOYSA-N
XLogP2.43
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.43
H-Bond Donors ≤ 50
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-(furan-2-ylmethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(furan-2-ylmethyl)-N-methylbenzenesulfonamide (CID 20917879) is 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(furan-2-ylmethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(furan-2-ylmethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(furan-2-ylmethyl)-N-methylbenzenesulfonamide is CN(Cc1ccco1)S(=O)(=O)c1cc(F)ccc1CN1C(=O)c2cccnc2C1=O.
What is the InChIKey of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(furan-2-ylmethyl)-N-methylbenzenesulfonamide?
The InChIKey is IOFYQFJUJZJVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O5S/c1-23(12-15-4-3-9-29-15)30(27,28)17-10-14(21)7-6-13(17)11-24-19(25)16-5-2-8-22-18(16)20(24)26/h2-10H,11-12H2,1H3.
What are the key properties of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(furan-2-ylmethyl)-N-methylbenzenesulfonamide?
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(furan-2-ylmethyl)-N-methylbenzenesulfonamide has a molecular weight of 429.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 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-(furan-2-ylmethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 20917879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).