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

C23H21N3O5S — CID 20923184

IUPAC5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-methyl-N-(3-methylphenyl)benzenesulfonamide
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N(C)c1cccc(C)c1
InChIInChI=1S/C23H21N3O5S/c1-15-6-4-7-17(12-15)25(2)32(29,30)20-13-16(9-10-19(20)31-3)14-26-22(27)18-8-5-11-24-21(18)23(26)28/h4-13H,14H2,1-3H3
InChIKeyNLYRSOLQEKVUKZ-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.02
Rot. Bonds6

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

5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-methyl-N-(3-methylphenyl)benzenesulfonamide (PubChem CID 20923184) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-methyl-N-(3-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-methyl-N-(3-methylphenyl)benzenesulfonamide
PubChem CID20923184
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-methyl-N-(3-methylphenyl)benzenesulfonamide
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N(C)c1cccc(C)c1
InChIInChI=1S/C23H21N3O5S/c1-15-6-4-7-17(12-15)25(2)32(29,30)20-13-16(9-10-19(20)31-3)14-26-22(27)18-8-5-11-24-21(18)23(26)28/h4-13H,14H2,1-3H3
InChIKeyNLYRSOLQEKVUKZ-UHFFFAOYSA-N
XLogP3.02
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.02
H-Bond Donors ≤ 50
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 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-methyl-N-(3-methylphenyl)benzenesulfonamide?
The IUPAC name of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-methyl-N-(3-methylphenyl)benzenesulfonamide (CID 20923184) is 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-methyl-N-(3-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-methyl-N-(3-methylphenyl)benzenesulfonamide?
The canonical SMILES for 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-methyl-N-(3-methylphenyl)benzenesulfonamide is COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)N(C)c1cccc(C)c1.
What is the InChIKey of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-methyl-N-(3-methylphenyl)benzenesulfonamide?
The InChIKey is NLYRSOLQEKVUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-15-6-4-7-17(12-15)25(2)32(29,30)20-13-16(9-10-19(20)31-3)14-26-22(27)18-8-5-11-24-21(18)23(26)28/h4-13H,14H2,1-3H3.
What are the key properties of 5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-methyl-N-(3-methylphenyl)benzenesulfonamide?
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-methyl-N-(3-methylphenyl)benzenesulfonamide has a molecular weight of 451.50 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-methyl-N-(3-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 20923184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).