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

C23H23ClN6O3S2 — CID 20900652

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

N-[(2-chlorophenyl)methyl]-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (PubChem CID 20900652) has the molecular formula C23H23ClN6O3S2 and a molecular weight of 531.06 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
• PubChem CID: 20900652
• Molecular Formula: C23H23ClN6O3S2
• Molecular Weight: 531.06 g/mol
• Exact Mass: 530.10
• IUPAC Name: N-[(2-chlorophenyl)methyl]-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)NCc4ccccc4Cl)nn23)cc1
• InChI: InChI=1S/C23H23ClN6O3S2/c1-16-6-8-18(9-7-16)35(32,33)26-13-12-21-28-27-20-10-11-23(29-30(20)21)34-15-22(31)25-14-17-4-2-3-5-19(17)24/h2-11,26H,12-15H2,1H3,(H,25,31)
• InChIKey: CMURWNSEXWCDBN-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 118.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.06
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide (CID 20900652) is N-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-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)NCc4ccccc4Cl)nn23)cc1.

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

The InChIKey is CMURWNSEXWCDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O3S2/c1-16-6-8-18(9-7-16)35(32,33)26-13-12-21-28-27-20-10-11-23(29-30(20)21)34-15-22(31)25-14-17-4-2-3-5-19(17)24/h2-11,26H,12-15H2,1H3,(H,25,31).

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

N-[(2-chlorophenyl)methyl]-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide has a molecular weight of 531.06 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 20900652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).