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

C23H21N3O7S — CID 20923111

IUPACN-(3,5-dimethoxyphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)cc(OC)c1
InChIInChI=1S/C23H21N3O7S/c1-31-16-10-15(11-17(12-16)32-2)25-34(29,30)20-9-14(6-7-19(20)33-3)13-26-22(27)18-5-4-8-24-21(18)23(26)28/h4-12,25H,13H2,1-3H3
InChIKeyMBTISRBPCGLXGJ-UHFFFAOYSA-N
MW483.50 g/mol
LogP2.70
Rot. Bonds8

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

N-(3,5-dimethoxyphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide (PubChem CID 20923111) has the molecular formula C23H21N3O7S and a molecular weight of 483.50 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide
PubChem CID20923111
Molecular FormulaC23H21N3O7S
Molecular Weight483.50 g/mol
Exact Mass483.11
IUPAC NameN-(3,5-dimethoxyphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide
SMILESCOc1cc(NS(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)cc(OC)c1
InChIInChI=1S/C23H21N3O7S/c1-31-16-10-15(11-17(12-16)32-2)25-34(29,30)20-9-14(6-7-19(20)33-3)13-26-22(27)18-5-4-8-24-21(18)23(26)28/h4-12,25H,13H2,1-3H3
InChIKeyMBTISRBPCGLXGJ-UHFFFAOYSA-N
XLogP2.70
TPSA124.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide
CID 20970003
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 20923163
N-[3-(dimethylamino)-4-methylphenyl]-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide
CID 20923195
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(3-methoxyphenyl)benzenesulfonamide
CID 20914238
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 20923094
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
N-(2,5-dimethoxyphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
CID 20914186
N-(3,4-dimethylphenyl)-4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
CID 20914188
N-[3-(dimethylamino)-4-methylphenyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914342
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methoxy-5-methylphenyl)thiophene-2-sulfonamide
CID 20917747
N-(3,5-dimethylphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]thiophene-2-sulfonamide
CID 20917719

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide (CID 20923111) is N-(3,5-dimethoxyphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide is COc1cc(NS(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide?
The InChIKey is MBTISRBPCGLXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O7S/c1-31-16-10-15(11-17(12-16)32-2)25-34(29,30)20-9-14(6-7-19(20)33-3)13-26-22(27)18-5-4-8-24-21(18)23(26)28/h4-12,25H,13H2,1-3H3.
What are the key properties of N-(3,5-dimethoxyphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide?
N-(3,5-dimethoxyphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide has a molecular weight of 483.50 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 20923111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).