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

C20H17N3O5S — CID 20914328

IUPAC4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)o1
InChIInChI=1S/C20H17N3O5S/c1-13-4-7-15(28-13)11-22-29(26,27)16-8-5-14(6-9-16)12-23-19(24)17-3-2-10-21-18(17)20(23)25/h2-10,22H,11-12H2,1H3
InChIKeyKBGGUKWPWMJIBQ-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.26
Rot. Bonds6

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

4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide (PubChem CID 20914328) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
PubChem CID20914328
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)o1
InChIInChI=1S/C20H17N3O5S/c1-13-4-7-15(28-13)11-22-29(26,27)16-8-5-14(6-9-16)12-23-19(24)17-3-2-10-21-18(17)20(23)25/h2-10,22H,11-12H2,1H3
InChIKeyKBGGUKWPWMJIBQ-UHFFFAOYSA-N
XLogP2.26
TPSA109.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-6-yl)-N-(2-(pyridin-2-yloxy)ethyl)benzenesulfonamide
CID 10310578
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-[(5-methylfuran-2-YL)methyl]benzene-1-sulfonamide
CID 20923178
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

Frequently Asked Questions

What is the IUPAC name of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide (CID 20914328) is 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide is Cc1ccc(CNS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)o1.
What is the InChIKey of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide?
The InChIKey is KBGGUKWPWMJIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-13-4-7-15(28-13)11-22-29(26,27)16-8-5-14(6-9-16)12-23-19(24)17-3-2-10-21-18(17)20(23)25/h2-10,22H,11-12H2,1H3.
What are the key properties of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide?
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzenesulfonamide has a molecular weight of 411.44 g/mol, XLogP of 2.26, 6 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-[(5-methylfuran-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 20914328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).