4-iodo-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide

C22H15IN6O2S — CID 43971717

About 4-iodo-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide

4-iodo-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (PubChem CID 43971717) has the molecular formula C22H15IN6O2S and a molecular weight of 554.37 g/mol. Its IUPAC name is 4-iodo-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-iodo-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
• PubChem CID: 43971717
• Molecular Formula: C22H15IN6O2S
• Molecular Weight: 554.37 g/mol
• Exact Mass: 554.00
• IUPAC Name: 4-iodo-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1cccc(-c2ccc3nnc(-c4ccccn4)n3n2)c1)c1ccc(I)cc1
• InChI: InChI=1S/C22H15IN6O2S/c23-16-7-9-18(10-8-16)32(30,31)28-17-5-3-4-15(14-17)19-11-12-21-25-26-22(29(21)27-19)20-6-1-2-13-24-20/h1-14,28H
• InChIKey: PWFKNCFPEFDYKR-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 102.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.37
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?

The IUPAC name of 4-iodo-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (CID 43971717) is 4-iodo-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.

What is the SMILES notation for 4-iodo-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?

The canonical SMILES for 4-iodo-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(-c2ccc3nnc(-c4ccccn4)n3n2)c1)c1ccc(I)cc1.

What is the InChIKey of 4-iodo-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?

The InChIKey is PWFKNCFPEFDYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15IN6O2S/c23-16-7-9-18(10-8-16)32(30,31)28-17-5-3-4-15(14-17)19-11-12-21-25-26-22(29(21)27-19)20-6-1-2-13-24-20/h1-14,28H.

What are the key properties of 4-iodo-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?

4-iodo-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 554.37 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-iodo-N-[3-(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 43971717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).