2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide

C24H20FN3O4S — CID 20917875

IUPAC2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)Nc1cccc2c1CCCC2
InChIInChI=1S/C24H20FN3O4S/c25-17-11-10-16(14-28-23(29)19-8-4-12-26-22(19)24(28)30)21(13-17)33(31,32)27-20-9-3-6-15-5-1-2-7-18(15)20/h3-4,6,8-13,27H,1-2,5,7,14H2
InChIKeyXAJAAMLJXPUYLZ-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.70
Rot. Bonds5

About 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide

2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide (PubChem CID 20917875) has the molecular formula C24H20FN3O4S and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide
PubChem CID20917875
Molecular FormulaC24H20FN3O4S
Molecular Weight465.51 g/mol
Exact Mass465.12
IUPAC Name2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)Nc1cccc2c1CCCC2
InChIInChI=1S/C24H20FN3O4S/c25-17-11-10-16(14-28-23(29)19-8-4-12-26-22(19)24(28)30)21(13-17)33(31,32)27-20-9-3-6-15-5-1-2-7-18(15)20/h3-4,6,8-13,27H,1-2,5,7,14H2
InChIKeyXAJAAMLJXPUYLZ-UHFFFAOYSA-N
XLogP3.70
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.70
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 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide?
The IUPAC name of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide (CID 20917875) is 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide.
What is the SMILES notation for 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide?
The canonical SMILES for 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide is O=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)Nc1cccc2c1CCCC2.
What is the InChIKey of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide?
The InChIKey is XAJAAMLJXPUYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O4S/c25-17-11-10-16(14-28-23(29)19-8-4-12-26-22(19)24(28)30)21(13-17)33(31,32)27-20-9-3-6-15-5-1-2-7-18(15)20/h3-4,6,8-13,27H,1-2,5,7,14H2.
What are the key properties of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide?
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide has a molecular weight of 465.51 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide is sourced from PubChem (CID 20917875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).