4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide

C23H19Cl3N2O6S — CID 122422461

About 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide

4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide (PubChem CID 122422461) has the molecular formula C23H19Cl3N2O6S and a molecular weight of 557.84 g/mol. Its IUPAC name is 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide
• PubChem CID: 122422461
• Molecular Formula: C23H19Cl3N2O6S
• Molecular Weight: 557.84 g/mol
• Exact Mass: 556.00
• IUPAC Name: 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide
• SMILES: Cc1cc(Cl)cc(Cl)c1Oc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2OC2COC2)cc1Cl
• InChI: InChI=1S/C23H19Cl3N2O6S/c1-12-5-15(24)8-18(25)21(12)34-23-19(26)6-14(9-27-23)17-4-3-13(22(29)28-35(2,30)31)7-20(17)33-16-10-32-11-16/h3-9,16H,10-11H2,1-2H3,(H,28,29)
• InChIKey: TYPFIAINELFZRB-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 103.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.84
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide?

The IUPAC name of 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide (CID 122422461) is 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide.

What is the SMILES notation for 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide?

The canonical SMILES for 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide is Cc1cc(Cl)cc(Cl)c1Oc1ncc(-c2ccc(C(=O)NS(C)(=O)=O)cc2OC2COC2)cc1Cl.

What is the InChIKey of 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide?

The InChIKey is TYPFIAINELFZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3N2O6S/c1-12-5-15(24)8-18(25)21(12)34-23-19(26)6-14(9-27-23)17-4-3-13(22(29)28-35(2,30)31)7-20(17)33-16-10-32-11-16/h3-9,16H,10-11H2,1-2H3,(H,28,29).

What are the key properties of 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide?

4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide has a molecular weight of 557.84 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-6-(2,4-dichloro-6-methylphenoxy)-3-pyridinyl]-N-methylsulfonyl-3-(oxetan-3-yloxy)benzamide is sourced from PubChem (CID 122422461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).