N-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide

C23H21N3O6S — CID 20914186

IUPACN-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(NS(=O)(=O)c2ccc(CCN3C(=O)c4cccnc4C3=O)cc2)c1
InChIInChI=1S/C23H21N3O6S/c1-31-16-7-10-20(32-2)19(14-16)25-33(29,30)17-8-5-15(6-9-17)11-13-26-22(27)18-4-3-12-24-21(18)23(26)28/h3-10,12,14,25H,11,13H2,1-2H3
InChIKeyRRAUHYFAIJECBO-UHFFFAOYSA-N
MW467.50 g/mol
LogP2.74
Rot. Bonds8

About N-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide

N-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide (PubChem CID 20914186) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
PubChem CID20914186
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC NameN-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(OC)c(NS(=O)(=O)c2ccc(CCN3C(=O)c4cccnc4C3=O)cc2)c1
InChIInChI=1S/C23H21N3O6S/c1-31-16-7-10-20(32-2)19(14-16)25-33(29,30)17-8-5-15(6-9-17)11-13-26-22(27)18-4-3-12-24-21(18)23(26)28/h3-10,12,14,25H,11,13H2,1-2H3
InChIKeyRRAUHYFAIJECBO-UHFFFAOYSA-N
XLogP2.74
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914226
N-(3,4-dimethylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
CID 20914188
N-(4-chloro-2-methylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
CID 20914152
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-(3-methoxyphenyl)benzenesulfonamide
CID 20914238
N-(2,5-dimethoxyphenyl)-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide
CID 113202613
N-(3-chloro-4-methoxyphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914323
N-(3,5-dimethoxyphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide
CID 20923111
N-(2,4-dimethylphenyl)-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914286
6-[2-(4-piperidin-1-ylsulfonylphenyl)ethyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 45106602
N-benzyl-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-N-methylbenzenesulfonamide
CID 20914147
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)benzenesulfonamide
CID 20914259

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide (CID 20914186) is N-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide is COc1ccc(OC)c(NS(=O)(=O)c2ccc(CCN3C(=O)c4cccnc4C3=O)cc2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide?
The InChIKey is RRAUHYFAIJECBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S/c1-31-16-7-10-20(32-2)19(14-16)25-33(29,30)17-8-5-15(6-9-17)11-13-26-22(27)18-4-3-12-24-21(18)23(26)28/h3-10,12,14,25H,11,13H2,1-2H3.
What are the key properties of N-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide?
N-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide has a molecular weight of 467.50 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 20914186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).