N-(3,5-dimethylphenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide

C24H26N6O3S2 — CID 20900628

About N-(3,5-dimethylphenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide

N-(3,5-dimethylphenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (PubChem CID 20900628) has the molecular formula C24H26N6O3S2 and a molecular weight of 510.65 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3,5-dimethylphenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
• PubChem CID: 20900628
• Molecular Formula: C24H26N6O3S2
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.15
• IUPAC Name: N-(3,5-dimethylphenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)Nc4cc(C)cc(C)c4)nn23)cc1
• InChI: InChI=1S/C24H26N6O3S2/c1-16-4-6-20(7-5-16)35(32,33)25-11-10-22-28-27-21-8-9-24(29-30(21)22)34-15-23(31)26-19-13-17(2)12-18(3)14-19/h4-9,12-14,25H,10-11,15H2,1-3H3,(H,26,31)
• InChIKey: HNIIVCFALRVCJT-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 118.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?

The IUPAC name of N-(3,5-dimethylphenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (CID 20900628) is N-(3,5-dimethylphenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?

The canonical SMILES for N-(3,5-dimethylphenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is Cc1ccc(S(=O)(=O)NCCc2nnc3ccc(SCC(=O)Nc4cc(C)cc(C)c4)nn23)cc1.

What is the InChIKey of N-(3,5-dimethylphenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?

The InChIKey is HNIIVCFALRVCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S2/c1-16-4-6-20(7-5-16)35(32,33)25-11-10-22-28-27-21-8-9-24(29-30(21)22)34-15-23(31)26-19-13-17(2)12-18(3)14-19/h4-9,12-14,25H,10-11,15H2,1-3H3,(H,26,31).

What are the key properties of N-(3,5-dimethylphenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?

N-(3,5-dimethylphenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide has a molecular weight of 510.65 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethylphenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 20900628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).