2,5-dichloro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide

C21H13Cl2N5O2S2 — CID 16829378

About 2,5-dichloro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide

2,5-dichloro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (PubChem CID 16829378) has the molecular formula C21H13Cl2N5O2S2 and a molecular weight of 502.41 g/mol. Its IUPAC name is 2,5-dichloro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
• PubChem CID: 16829378
• Molecular Formula: C21H13Cl2N5O2S2
• Molecular Weight: 502.41 g/mol
• Exact Mass: 500.99
• IUPAC Name: 2,5-dichloro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1ccc(-c2ccc3nnc(-c4cccs4)n3n2)cc1)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C21H13Cl2N5O2S2/c22-14-5-8-16(23)19(12-14)32(29,30)27-15-6-3-13(4-7-15)17-9-10-20-24-25-21(28(20)26-17)18-2-1-11-31-18/h1-12,27H
• InChIKey: ACAVFTKBMYPALV-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 89.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.41
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?

The IUPAC name of 2,5-dichloro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (CID 16829378) is 2,5-dichloro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.

What is the SMILES notation for 2,5-dichloro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?

The canonical SMILES for 2,5-dichloro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(-c2ccc3nnc(-c4cccs4)n3n2)cc1)c1cc(Cl)ccc1Cl.

What is the InChIKey of 2,5-dichloro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?

The InChIKey is ACAVFTKBMYPALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N5O2S2/c22-14-5-8-16(23)19(12-14)32(29,30)27-15-6-3-13(4-7-15)17-9-10-20-24-25-21(28(20)26-17)18-2-1-11-31-18/h1-12,27H.

What are the key properties of 2,5-dichloro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?

2,5-dichloro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 502.41 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[4-(3-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 16829378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).