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

C22H19N3O4S — CID 20914259

IUPAC4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)benzenesulfonamide
SMILESCCc1ccccc1NS(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)cc1
InChIInChI=1S/C22H19N3O4S/c1-2-16-6-3-4-8-19(16)24-30(28,29)17-11-9-15(10-12-17)14-25-21(26)18-7-5-13-23-20(18)22(25)27/h3-13,24H,2,14H2,1H3
InChIKeyZZXQTRCMAPHLHX-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.24
Rot. Bonds6

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

4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)benzenesulfonamide (PubChem CID 20914259) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)benzenesulfonamide
PubChem CID20914259
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC Name4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)benzenesulfonamide
SMILESCCc1ccccc1NS(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)cc1
InChIInChI=1S/C22H19N3O4S/c1-2-16-6-3-4-8-19(16)24-30(28,29)17-11-9-15(10-12-17)14-25-21(26)18-7-5-13-23-20(18)22(25)27/h3-13,24H,2,14H2,1H3
InChIKeyZZXQTRCMAPHLHX-UHFFFAOYSA-N
XLogP3.24
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethylphenyl)benzenesulfonamide?
The IUPAC name of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)benzenesulfonamide (CID 20914259) is 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)benzenesulfonamide?
The canonical SMILES for 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)benzenesulfonamide is CCc1ccccc1NS(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)cc1.
What is the InChIKey of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)benzenesulfonamide?
The InChIKey is ZZXQTRCMAPHLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-2-16-6-3-4-8-19(16)24-30(28,29)17-11-9-15(10-12-17)14-25-21(26)18-7-5-13-23-20(18)22(25)27/h3-13,24H,2,14H2,1H3.
What are the key properties of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)benzenesulfonamide?
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(2-ethylphenyl)benzenesulfonamide has a molecular weight of 421.48 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-ethylphenyl)benzenesulfonamide is sourced from PubChem (CID 20914259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).