N-(3,4-dichlorophenyl)-2-[[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide

C22H20Cl2N6O4S2 — CID 43957544

About N-(3,4-dichlorophenyl)-2-[[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide

N-(3,4-dichlorophenyl)-2-[[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (PubChem CID 43957544) has the molecular formula C22H20Cl2N6O4S2 and a molecular weight of 567.48 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-2-[[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
• PubChem CID: 43957544
• Molecular Formula: C22H20Cl2N6O4S2
• Molecular Weight: 567.48 g/mol
• Exact Mass: 566.04
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
• SMILES: COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(Cl)c(Cl)c4)nn23)cc1
• InChI: InChI=1S/C22H20Cl2N6O4S2/c1-34-15-3-5-16(6-4-15)36(32,33)25-11-10-20-28-27-19-8-9-22(29-30(19)20)35-13-21(31)26-14-2-7-17(23)18(24)12-14/h2-9,12,25H,10-11,13H2,1H3,(H,26,31)
• InChIKey: HTNNROAIEFXVSN-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 127.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.48
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?

The IUPAC name of N-(3,4-dichlorophenyl)-2-[[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (CID 43957544) is N-(3,4-dichlorophenyl)-2-[[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3,4-dichlorophenyl)-2-[[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is COc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(Cl)c(Cl)c4)nn23)cc1.

What is the InChIKey of N-(3,4-dichlorophenyl)-2-[[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?

The InChIKey is HTNNROAIEFXVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N6O4S2/c1-34-15-3-5-16(6-4-15)36(32,33)25-11-10-20-28-27-19-8-9-22(29-30(19)20)35-13-21(31)26-14-2-7-17(23)18(24)12-14/h2-9,12,25H,10-11,13H2,1H3,(H,26,31).

What are the key properties of N-(3,4-dichlorophenyl)-2-[[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?

N-(3,4-dichlorophenyl)-2-[[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide has a molecular weight of 567.48 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-2-[[3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 43957544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).