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

C24H18N4O4S — CID 20914237

IUPAC4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methylquinolin-4-yl)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)c2ccccc2n1
InChIInChI=1S/C24H18N4O4S/c1-15-13-21(18-5-2-3-7-20(18)26-15)27-33(31,32)17-10-8-16(9-11-17)14-28-23(29)19-6-4-12-25-22(19)24(28)30/h2-13H,14H2,1H3,(H,26,27)
InChIKeyXKNSSJZJAVENPO-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.54
Rot. Bonds5

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

4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methylquinolin-4-yl)benzenesulfonamide (PubChem CID 20914237) has the molecular formula C24H18N4O4S and a molecular weight of 458.50 g/mol. Its IUPAC name is 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methylquinolin-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methylquinolin-4-yl)benzenesulfonamide
PubChem CID20914237
Molecular FormulaC24H18N4O4S
Molecular Weight458.50 g/mol
Exact Mass458.10
IUPAC Name4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methylquinolin-4-yl)benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)c2ccccc2n1
InChIInChI=1S/C24H18N4O4S/c1-15-13-21(18-5-2-3-7-20(18)26-15)27-33(31,32)17-10-8-16(9-11-17)14-28-23(29)19-6-4-12-25-22(19)24(28)30/h2-13H,14H2,1H3,(H,26,27)
InChIKeyXKNSSJZJAVENPO-UHFFFAOYSA-N
XLogP3.54
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methylquinolin-4-yl)benzenesulfonamide?
The IUPAC name of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methylquinolin-4-yl)benzenesulfonamide (CID 20914237) is 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methylquinolin-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methylquinolin-4-yl)benzenesulfonamide?
The canonical SMILES for 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methylquinolin-4-yl)benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)c2ccccc2n1.
What is the InChIKey of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methylquinolin-4-yl)benzenesulfonamide?
The InChIKey is XKNSSJZJAVENPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O4S/c1-15-13-21(18-5-2-3-7-20(18)26-15)27-33(31,32)17-10-8-16(9-11-17)14-28-23(29)19-6-4-12-25-22(19)24(28)30/h2-13H,14H2,1H3,(H,26,27).
What are the key properties of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methylquinolin-4-yl)benzenesulfonamide?
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-methylquinolin-4-yl)benzenesulfonamide has a molecular weight of 458.50 g/mol, XLogP of 3.54, 5 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-(2-methylquinolin-4-yl)benzenesulfonamide is sourced from PubChem (CID 20914237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).