2-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

C21H16F3N3O3S — CID 3227996

About 2-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

2-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 3227996) has the molecular formula C21H16F3N3O3S and a molecular weight of 447.44 g/mol. Its IUPAC name is 2-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 3227996
• Molecular Formula: C21H16F3N3O3S
• Molecular Weight: 447.44 g/mol
• Exact Mass: 447.09
• IUPAC Name: 2-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: O=C(CSc1ccc(-c2ccc3c(c2)OCCO3)nn1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H16F3N3O3S/c22-21(23,24)14-3-1-2-4-16(14)25-19(28)12-31-20-8-6-15(26-27-20)13-5-7-17-18(11-13)30-10-9-29-17/h1-8,11H,9-10,12H2,(H,25,28)
• InChIKey: LDIYABCKGIAFLQ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.44
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (CID 3227996) is 2-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CSc1ccc(-c2ccc3c(c2)OCCO3)nn1)Nc1ccccc1C(F)(F)F.

What is the InChIKey of 2-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?

The InChIKey is LDIYABCKGIAFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3S/c22-21(23,24)14-3-1-2-4-16(14)25-19(28)12-31-20-8-6-15(26-27-20)13-5-7-17-18(11-13)30-10-9-29-17/h1-8,11H,9-10,12H2,(H,25,28).

What are the key properties of 2-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?

2-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 447.44 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridazin-3-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3227996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).