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

C24H23N3O6S — CID 20970070

IUPAC5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-2-methoxybenzenesulfonamide
SMILESCCOc1ccc(CNS(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)cc1
InChIInChI=1S/C24H23N3O6S/c1-3-33-18-9-6-16(7-10-18)14-26-34(30,31)21-13-17(8-11-20(21)32-2)15-27-23(28)19-5-4-12-25-22(19)24(27)29/h4-13,26H,3,14-15H2,1-2H3
InChIKeyNVKCPLGCDUYPGW-UHFFFAOYSA-N
MW481.53 g/mol
LogP2.76
Rot. Bonds9

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

5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-2-methoxybenzenesulfonamide (PubChem CID 20970070) has the molecular formula C24H23N3O6S and a molecular weight of 481.53 g/mol. Its IUPAC name is 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-2-methoxybenzenesulfonamide
PubChem CID20970070
Molecular FormulaC24H23N3O6S
Molecular Weight481.53 g/mol
Exact Mass481.13
IUPAC Name5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-2-methoxybenzenesulfonamide
SMILESCCOc1ccc(CNS(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)cc1
InChIInChI=1S/C24H23N3O6S/c1-3-33-18-9-6-16(7-10-18)14-26-34(30,31)21-13-17(8-11-20(21)32-2)15-27-23(28)19-5-4-12-25-22(19)24(27)29/h4-13,26H,3,14-15H2,1-2H3
InChIKeyNVKCPLGCDUYPGW-UHFFFAOYSA-N
XLogP2.76
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-2-methoxybenzenesulfonamide (CID 20970070) is 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-2-methoxybenzenesulfonamide is CCOc1ccc(CNS(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)cc1.
What is the InChIKey of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-2-methoxybenzenesulfonamide?
The InChIKey is NVKCPLGCDUYPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6S/c1-3-33-18-9-6-16(7-10-18)14-26-34(30,31)21-13-17(8-11-20(21)32-2)15-27-23(28)19-5-4-12-25-22(19)24(27)29/h4-13,26H,3,14-15H2,1-2H3.
What are the key properties of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-2-methoxybenzenesulfonamide?
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(4-ethoxyphenyl)methyl]-2-methoxybenzenesulfonamide has a molecular weight of 481.53 g/mol, XLogP of 2.76, 9 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]-N-[(4-ethoxyphenyl)methyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 20970070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).