5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-2-methoxy-N-methylbenzenesulfonamide

C21H19N3O6S — CID 20923199

IUPAC5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-2-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N(C)Cc1ccco1
InChIInChI=1S/C21H19N3O6S/c1-23(13-15-5-4-10-30-15)31(27,28)18-11-14(7-8-17(18)29-2)12-24-20(25)16-6-3-9-22-19(16)21(24)26/h3-11H,12-13H2,1-2H3
InChIKeyMPCCETUPHFFFHO-UHFFFAOYSA-N
MW441.47 g/mol
LogP2.30
Rot. Bonds7

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

5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-2-methoxy-N-methylbenzenesulfonamide (PubChem CID 20923199) 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]-N-(furan-2-ylmethyl)-2-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-2-methoxy-N-methylbenzenesulfonamide
PubChem CID20923199
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-2-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N(C)Cc1ccco1
InChIInChI=1S/C21H19N3O6S/c1-23(13-15-5-4-10-30-15)31(27,28)18-11-14(7-8-17(18)29-2)12-24-20(25)16-6-3-9-22-19(16)21(24)26/h3-11H,12-13H2,1-2H3
InChIKeyMPCCETUPHFFFHO-UHFFFAOYSA-N
XLogP2.30
TPSA110.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.30
H-Bond Donors ≤ 50
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-(furan-2-ylmethyl)-2-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-2-methoxy-N-methylbenzenesulfonamide (CID 20923199) is 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-2-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-2-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-2-methoxy-N-methylbenzenesulfonamide is COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N(C)Cc1ccco1.
What is the InChIKey of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-2-methoxy-N-methylbenzenesulfonamide?
The InChIKey is MPCCETUPHFFFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-23(13-15-5-4-10-30-15)31(27,28)18-11-14(7-8-17(18)29-2)12-24-20(25)16-6-3-9-22-19(16)21(24)26/h3-11H,12-13H2,1-2H3.
What are the key properties of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-2-methoxy-N-methylbenzenesulfonamide?
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-N-(furan-2-ylmethyl)-2-methoxy-N-methylbenzenesulfonamide has a molecular weight of 441.47 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 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-(furan-2-ylmethyl)-2-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 20923199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).