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

C15H13N3O4S — CID 10782719

IUPAC4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2C(=O)c3cccnc3C2=O)cc1
InChIInChI=1S/C15H13N3O4S/c16-23(21,22)11-5-3-10(4-6-11)7-9-18-14(19)12-2-1-8-17-13(12)15(18)20/h1-6,8H,7,9H2,(H2,16,21,22)
InChIKeySKNHCSIZYZPPSB-UHFFFAOYSA-N
MW331.35 g/mol
LogP0.57
Rot. Bonds4

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

4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide (PubChem CID 10782719) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is 4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
PubChem CID10782719
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2C(=O)c3cccnc3C2=O)cc1
InChIInChI=1S/C15H13N3O4S/c16-23(21,22)11-5-3-10(4-6-11)7-9-18-14(19)12-2-1-8-17-13(12)15(18)20/h1-6,8H,7,9H2,(H2,16,21,22)
InChIKeySKNHCSIZYZPPSB-UHFFFAOYSA-N
XLogP0.57
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 50.57
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-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide (CID 10782719) is 4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCN2C(=O)c3cccnc3C2=O)cc1.
What is the InChIKey of 4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide?
The InChIKey is SKNHCSIZYZPPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4S/c16-23(21,22)11-5-3-10(4-6-11)7-9-18-14(19)12-2-1-8-17-13(12)15(18)20/h1-6,8H,7,9H2,(H2,16,21,22).
What are the key properties of 4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide?
4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide has a molecular weight of 331.35 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 10782719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).