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

C21H19N3O6S — CID 20923178

IUPAC5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)NCc1ccc(C)o1
InChIInChI=1S/C21H19N3O6S/c1-13-5-7-15(30-13)11-23-31(27,28)18-10-14(6-8-17(18)29-2)12-24-20(25)16-4-3-9-22-19(16)21(24)26/h3-10,23H,11-12H2,1-2H3
InChIKeyBCZHYRSLVLVNSI-UHFFFAOYSA-N
MW441.47 g/mol
LogP2.27
Rot. Bonds7

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

5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide (PubChem CID 20923178) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
PubChem CID20923178
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)NCc1ccc(C)o1
InChIInChI=1S/C21H19N3O6S/c1-13-5-7-15(30-13)11-23-31(27,28)18-10-14(6-8-17(18)29-2)12-24-20(25)16-4-3-9-22-19(16)21(24)26/h3-10,23H,11-12H2,1-2H3
InChIKeyBCZHYRSLVLVNSI-UHFFFAOYSA-N
XLogP2.27
TPSA118.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.27
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

1-(4-Methoxybenzyl)-5-(2-(pyridin-3-yl-oxymethyl)-pyrolidine-1-sulfonyl)-1H-indole-2,3-dione
CID 11591540
5-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-N-[(furan-2-YL)methyl]thiophene-2-sulfonamide
CID 20917681
2-({5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}methyl)-5-fluoro-N-[(furan-2-yl)methyl]benzene-1-sulfonamide
CID 20917809
2-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-5-fluoro-N-[(5-methylfuran-2-YL)methyl]benzene-1-sulfonamide
CID 20917857
2-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-5-fluoro-N-[(furan-2-YL)methyl]-N-methylbenzene-1-sulfonamide
CID 20917879
6-[[4-Methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 20923126
6-({4-Methoxy-3-[(3-methylpiperidin-1-YL)sulfonyl]phenyl}methyl)-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20923127
6-({3-[(3,5-Dimethylpiperidin-1-YL)sulfonyl]-4-methoxyphenyl}methyl)-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20923169
5-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-2-methoxy-N-(2-methylcyclohexyl)benzene-1-sulfonamide
CID 20923170
5-({5,7-Dioxo-5H,6H,7H-pyrrolo[3,4-B]pyridin-6-YL}methyl)-2-methoxy-N-methyl-N-(3-methylphenyl)benzene-1-sulfonamide
CID 20923184
6-{[4-Methoxy-3-(piperidine-1-sulfonyl)phenyl]methyl}-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20923189
6-{[3-(3,4-Dihydro-2H-1,4-benzoxazine-4-sulfonyl)-4-methoxyphenyl]methyl}-5H,6H,7H-pyrrolo[3,4-B]pyridine-5,7-dione
CID 20939726

Frequently Asked Questions

What is the IUPAC name of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide (CID 20923178) is 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide is COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)NCc1ccc(C)o1.
What is the InChIKey of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide?
The InChIKey is BCZHYRSLVLVNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-13-5-7-15(30-13)11-23-31(27,28)18-10-14(6-8-17(18)29-2)12-24-20(25)16-4-3-9-22-19(16)21(24)26/h3-10,23H,11-12H2,1-2H3.
What are the key properties of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide?
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide has a molecular weight of 441.47 g/mol, XLogP of 2.27, 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-[(5-methylfuran-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 20923178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).