2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide

C20H16FN3O3S — CID 7206330

IUPAC2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1F
InChIInChI=1S/C20H16FN3O3S/c1-12-2-4-14(9-15(12)21)22-19(25)10-28-20-7-5-16(23-24-20)13-3-6-17-18(8-13)27-11-26-17/h2-9H,10-11H2,1H3,(H,22,25)
InChIKeyIRLGKUIBSKTQKH-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.05
Rot. Bonds5

About 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide

2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide (PubChem CID 7206330) has the molecular formula C20H16FN3O3S and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
PubChem CID7206330
Molecular FormulaC20H16FN3O3S
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Name2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1F
InChIInChI=1S/C20H16FN3O3S/c1-12-2-4-14(9-15(12)21)22-19(25)10-28-20-7-5-16(23-24-20)13-3-6-17-18(8-13)27-11-26-17/h2-9H,10-11H2,1H3,(H,22,25)
InChIKeyIRLGKUIBSKTQKH-UHFFFAOYSA-N
XLogP4.05
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide (CID 7206330) is 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2ccc(-c3ccc4c(c3)OCO4)nn2)cc1F.
What is the InChIKey of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
The InChIKey is IRLGKUIBSKTQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3S/c1-12-2-4-14(9-15(12)21)22-19(25)10-28-20-7-5-16(23-24-20)13-3-6-17-18(8-13)27-11-26-17/h2-9H,10-11H2,1H3,(H,22,25).
What are the key properties of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide?
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide has a molecular weight of 397.43 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 7206330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).