4-iodo-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide

C20H18IN5O4S — CID 121059260

About 4-iodo-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide

4-iodo-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide (PubChem CID 121059260) has the molecular formula C20H18IN5O4S and a molecular weight of 551.37 g/mol. Its IUPAC name is 4-iodo-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-iodo-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide
• PubChem CID: 121059260
• Molecular Formula: C20H18IN5O4S
• Molecular Weight: 551.37 g/mol
• Exact Mass: 551.01
• IUPAC Name: 4-iodo-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide
• SMILES: COc1ccc(-c2nnc3ccc(OCCNS(=O)(=O)c4ccc(I)cc4)nn23)cc1
• InChI: InChI=1S/C20H18IN5O4S/c1-29-16-6-2-14(3-7-16)20-24-23-18-10-11-19(25-26(18)20)30-13-12-22-31(27,28)17-8-4-15(21)5-9-17/h2-11,22H,12-13H2,1H3
• InChIKey: KDJVVAXHPYSFOA-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.37
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-iodo-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide (CID 121059260) is 4-iodo-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide.

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

The canonical SMILES for 4-iodo-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide is COc1ccc(-c2nnc3ccc(OCCNS(=O)(=O)c4ccc(I)cc4)nn23)cc1.

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

The InChIKey is KDJVVAXHPYSFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18IN5O4S/c1-29-16-6-2-14(3-7-16)20-24-23-18-10-11-19(25-26(18)20)30-13-12-22-31(27,28)17-8-4-15(21)5-9-17/h2-11,22H,12-13H2,1H3.

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

4-iodo-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide has a molecular weight of 551.37 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-iodo-N-[2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 121059260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).