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

C21H14F3N3O5S — CID 46276526

IUPAC4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H14F3N3O5S/c22-21(23,24)32-15-7-5-14(6-8-15)26-33(30,31)16-9-3-13(4-10-16)12-27-19(28)17-2-1-11-25-18(17)20(27)29/h1-11,26H,12H2
InChIKeyZBMPDCJVWJNMJC-UHFFFAOYSA-N
MW477.42 g/mol
LogP3.58
Rot. Bonds6

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

4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide (PubChem CID 46276526) has the molecular formula C21H14F3N3O5S and a molecular weight of 477.42 g/mol. Its IUPAC name is 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
PubChem CID46276526
Molecular FormulaC21H14F3N3O5S
Molecular Weight477.42 g/mol
Exact Mass477.06
IUPAC Name4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESO=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C21H14F3N3O5S/c22-21(23,24)32-15-7-5-14(6-8-15)26-33(30,31)16-9-3-13(4-10-16)12-27-19(28)17-2-1-11-25-18(17)20(27)29/h1-11,26H,12H2
InChIKeyZBMPDCJVWJNMJC-UHFFFAOYSA-N
XLogP3.58
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(3-methoxyphenyl)benzenesulfonamide
CID 20914238
N-(3-chloro-4-methoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914323
N-(2,4-dimethoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914226
4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-(4-ethylphenyl)benzenesulfonamide
CID 20914164
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 20914309
N-[3-(dimethylamino)-4-methylphenyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914342
N-(2,4-difluorophenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914253
N-[(4-chlorophenyl)methyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914244
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-methoxypropyl)benzenesulfonamide
CID 20914325
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-phenylpropyl)benzenesulfonamide
CID 20914315
N-(2,4-dimethylphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914286

Frequently Asked Questions

What is the IUPAC name of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?
The IUPAC name of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide (CID 46276526) is 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide is O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?
The InChIKey is ZBMPDCJVWJNMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O5S/c22-21(23,24)32-15-7-5-14(6-8-15)26-33(30,31)16-9-3-13(4-10-16)12-27-19(28)17-2-1-11-25-18(17)20(27)29/h1-11,26H,12H2.
What are the key properties of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide has a molecular weight of 477.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(trifluoromethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 46276526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).