4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzenesulfonamide

C13H13N3O4S2 — CID 121191276

IUPAC4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)N2Cc3cccnc3C2)cc1
InChIInChI=1S/C13H13N3O4S2/c14-21(17,18)11-3-5-12(6-4-11)22(19,20)16-8-10-2-1-7-15-13(10)9-16/h1-7H,8-9H2,(H2,14,17,18)
InChIKeyVFSZJGXOGSISBD-UHFFFAOYSA-N
MW339.40 g/mol
LogP0.43
Rot. Bonds3

About 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzenesulfonamide

4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzenesulfonamide (PubChem CID 121191276) has the molecular formula C13H13N3O4S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzenesulfonamide
PubChem CID121191276
Molecular FormulaC13H13N3O4S2
Molecular Weight339.40 g/mol
Exact Mass339.03
IUPAC Name4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)N2Cc3cccnc3C2)cc1
InChIInChI=1S/C13H13N3O4S2/c14-21(17,18)11-3-5-12(6-4-11)22(19,20)16-8-10-2-1-7-15-13(10)9-16/h1-7H,8-9H2,(H2,14,17,18)
InChIKeyVFSZJGXOGSISBD-UHFFFAOYSA-N
XLogP0.43
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzenesulfonamide (CID 121191276) is 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzenesulfonamide is NS(=O)(=O)c1ccc(S(=O)(=O)N2Cc3cccnc3C2)cc1.
What is the InChIKey of 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzenesulfonamide?
The InChIKey is VFSZJGXOGSISBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S2/c14-21(17,18)11-3-5-12(6-4-11)22(19,20)16-8-10-2-1-7-15-13(10)9-16/h1-7H,8-9H2,(H2,14,17,18).
What are the key properties of 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzenesulfonamide?
4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzenesulfonamide has a molecular weight of 339.40 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 121191276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).