5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide

C21H18N4O5S — CID 20923094

IUPAC5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)NCc1ccccn1
InChIInChI=1S/C21H18N4O5S/c1-30-17-8-7-14(13-25-20(26)16-6-4-10-23-19(16)21(25)27)11-18(17)31(28,29)24-12-15-5-2-3-9-22-15/h2-11,24H,12-13H2,1H3
InChIKeyLZDROOHFTGZKAM-UHFFFAOYSA-N
MW438.47 g/mol
LogP1.76
Rot. Bonds7

About 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide

5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 20923094) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
PubChem CID20923094
Molecular FormulaC21H18N4O5S
Molecular Weight438.47 g/mol
Exact Mass438.10
IUPAC Name5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)NCc1ccccn1
InChIInChI=1S/C21H18N4O5S/c1-30-17-8-7-14(13-25-20(26)16-6-4-10-23-19(16)21(25)27)11-18(17)31(28,29)24-12-15-5-2-3-9-22-15/h2-11,24H,12-13H2,1H3
InChIKeyLZDROOHFTGZKAM-UHFFFAOYSA-N
XLogP1.76
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 51.76
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-(3,5-dimethoxyphenyl)-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide
CID 20923111
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 20923163
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(4-fluorophenyl)-2-methoxybenzenesulfonamide
CID 20970003
5-(aminomethyl)-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 28717822
N-[3-(dimethylamino)-4-methylphenyl]-5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxybenzenesulfonamide
CID 20923195
5-amino-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 29273557
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-chloro-5-(trifluoromethyl)phenyl]methyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzenesulfonamide
CID 141351212
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(3-methoxyphenyl)benzenesulfonamide
CID 20914238
2-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-5-fluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 20917840
N-[(4-chlorophenyl)methyl]-4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
CID 20914244

Frequently Asked Questions

What is the IUPAC name of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 20923094) is 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide is COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)NCc1ccccn1.
What is the InChIKey of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The InChIKey is LZDROOHFTGZKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-30-17-8-7-14(13-25-20(26)16-6-4-10-23-19(16)21(25)27)11-18(17)31(28,29)24-12-15-5-2-3-9-22-15/h2-11,24H,12-13H2,1H3.
What are the key properties of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide?
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 438.47 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-(pyridin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 20923094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).