2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)-5-fluorobenzenesulfonamide

C22H18FN3O4S — CID 20917803

IUPAC2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)-5-fluorobenzenesulfonamide
SMILESCCc1ccccc1NS(=O)(=O)c1cc(F)ccc1CN1C(=O)c2cccnc2C1=O
InChIInChI=1S/C22H18FN3O4S/c1-2-14-6-3-4-8-18(14)25-31(29,30)19-12-16(23)10-9-15(19)13-26-21(27)17-7-5-11-24-20(17)22(26)28/h3-12,25H,2,13H2,1H3
InChIKeyZUQJZBBJHJDEAX-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.38
Rot. Bonds6

About 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)-5-fluorobenzenesulfonamide

2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)-5-fluorobenzenesulfonamide (PubChem CID 20917803) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)-5-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)-5-fluorobenzenesulfonamide
PubChem CID20917803
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Name2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)-5-fluorobenzenesulfonamide
SMILESCCc1ccccc1NS(=O)(=O)c1cc(F)ccc1CN1C(=O)c2cccnc2C1=O
InChIInChI=1S/C22H18FN3O4S/c1-2-14-6-3-4-8-18(14)25-31(29,30)19-12-16(23)10-9-15(19)13-26-21(27)17-7-5-11-24-20(17)22(26)28/h3-12,25H,2,13H2,1H3
InChIKeyZUQJZBBJHJDEAX-UHFFFAOYSA-N
XLogP3.38
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzenesulfonamide
CID 20917875
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-(5-methyl-2-pyridinyl)benzenesulfonamide
CID 46277864
N-benzyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide
CID 20917868
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 20917840
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)benzenesulfonamide
CID 20914259
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)thiophene-2-sulfonamide
CID 20917677
N-cyclooctyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide
CID 20917795
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-ethyl-5-fluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 20917878
N-(2,4-difluorophenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914253
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide
CID 20970003
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 113082199
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 20914309

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)-5-fluorobenzenesulfonamide?
The IUPAC name of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)-5-fluorobenzenesulfonamide (CID 20917803) is 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)-5-fluorobenzenesulfonamide.
What is the SMILES notation for 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)-5-fluorobenzenesulfonamide?
The canonical SMILES for 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)-5-fluorobenzenesulfonamide is CCc1ccccc1NS(=O)(=O)c1cc(F)ccc1CN1C(=O)c2cccnc2C1=O.
What is the InChIKey of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)-5-fluorobenzenesulfonamide?
The InChIKey is ZUQJZBBJHJDEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-2-14-6-3-4-8-18(14)25-31(29,30)19-12-16(23)10-9-15(19)13-26-21(27)17-7-5-11-24-20(17)22(26)28/h3-12,25H,2,13H2,1H3.
What are the key properties of 2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)-5-fluorobenzenesulfonamide?
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)-5-fluorobenzenesulfonamide has a molecular weight of 439.47 g/mol, XLogP of 3.38, 6 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]-N-(2-ethylphenyl)-5-fluorobenzenesulfonamide is sourced from PubChem (CID 20917803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).