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

C22H15ClN6O2S — CID 16829407

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

2-chloro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (PubChem CID 16829407) has the molecular formula C22H15ClN6O2S and a molecular weight of 462.92 g/mol. Its IUPAC name is 2-chloro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
• PubChem CID: 16829407
• Molecular Formula: C22H15ClN6O2S
• Molecular Weight: 462.92 g/mol
• Exact Mass: 462.07
• IUPAC Name: 2-chloro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1ccccc1Cl
• InChI: InChI=1S/C22H15ClN6O2S/c23-18-6-1-2-7-20(18)32(30,31)28-17-5-3-4-16(14-17)19-8-9-21-25-26-22(29(21)27-19)15-10-12-24-13-11-15/h1-14,28H
• InChIKey: NFVYJZNLKQCZPD-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 102.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.92
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (CID 16829407) is 2-chloro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.

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

The canonical SMILES for 2-chloro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1ccccc1Cl.

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

The InChIKey is NFVYJZNLKQCZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN6O2S/c23-18-6-1-2-7-20(18)32(30,31)28-17-5-3-4-16(14-17)19-8-9-21-25-26-22(29(21)27-19)15-10-12-24-13-11-15/h1-14,28H.

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

2-chloro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 462.92 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 16829407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).