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

C14H11N3O4S — CID 10852944

IUPAC4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)cc1
InChIInChI=1S/C14H11N3O4S/c15-22(20,21)10-5-3-9(4-6-10)8-17-13(18)11-2-1-7-16-12(11)14(17)19/h1-7H,8H2,(H2,15,20,21)
InChIKeyHOBRRNNPZQBPKK-UHFFFAOYSA-N
MW317.33 g/mol
LogP0.53
Rot. Bonds3

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

4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide (PubChem CID 10852944) has the molecular formula C14H11N3O4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
PubChem CID10852944
Molecular FormulaC14H11N3O4S
Molecular Weight317.33 g/mol
Exact Mass317.05
IUPAC Name4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)cc1
InChIInChI=1S/C14H11N3O4S/c15-22(20,21)10-5-3-9(4-6-10)8-17-13(18)11-2-1-7-16-12(11)14(17)19/h1-7H,8H2,(H2,15,20,21)
InChIKeyHOBRRNNPZQBPKK-UHFFFAOYSA-N
XLogP0.53
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 50.53
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]benzenesulfonamide?
The IUPAC name of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide (CID 10852944) is 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)cc1.
What is the InChIKey of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide?
The InChIKey is HOBRRNNPZQBPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4S/c15-22(20,21)10-5-3-9(4-6-10)8-17-13(18)11-2-1-7-16-12(11)14(17)19/h1-7H,8H2,(H2,15,20,21).
What are the key properties of 4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide?
4-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]benzenesulfonamide has a molecular weight of 317.33 g/mol, XLogP of 0.53, 3 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]benzenesulfonamide is sourced from PubChem (CID 10852944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).