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

C21H16FN3O4S — CID 20914309

IUPAC4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H16FN3O4S/c22-16-7-3-14(4-8-16)12-24-30(28,29)17-9-5-15(6-10-17)13-25-20(26)18-2-1-11-23-19(18)21(25)27/h1-11,24H,12-13H2
InChIKeyCMYTVQJZXAVIPC-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.50
Rot. Bonds6

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

4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 20914309) has the molecular formula C21H16FN3O4S and a molecular weight of 425.44 g/mol. Its IUPAC name is 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
PubChem CID20914309
Molecular FormulaC21H16FN3O4S
Molecular Weight425.44 g/mol
Exact Mass425.08
IUPAC Name4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H16FN3O4S/c22-16-7-3-14(4-8-16)12-24-30(28,29)17-9-5-15(6-10-17)13-25-20(26)18-2-1-11-23-19(18)21(25)27/h1-11,24H,12-13H2
InChIKeyCMYTVQJZXAVIPC-UHFFFAOYSA-N
XLogP2.50
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.50
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

N-[(4-chlorophenyl)methyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914244
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 20917840
N-(2,4-difluorophenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914253
N-benzyl-2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluorobenzenesulfonamide
CID 20917868
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide
CID 20914325
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-phenylpropyl)benzenesulfonamide
CID 20914315
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 46276526
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)benzenesulfonamide
CID 20914259
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(3-methoxyphenyl)benzenesulfonamide
CID 20914238
N-(2,4-dimethylphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914286
6-[[4-(azepan-1-ylsulfonyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20914265
6-[[4-(aminomethyl)phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 60998117

Frequently Asked Questions

What is the IUPAC name of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide (CID 20914309) is 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide is O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is CMYTVQJZXAVIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O4S/c22-16-7-3-14(4-8-16)12-24-30(28,29)17-9-5-15(6-10-17)13-25-20(26)18-2-1-11-23-19(18)21(25)27/h1-11,24H,12-13H2.
What are the key properties of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide?
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 425.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 20914309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).