4-[5-chloro-6-(6-chloro-2-fluoro-3-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide

C21H16Cl2F2N2O4S — CID 122422370

About 4-[5-chloro-6-(6-chloro-2-fluoro-3-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide

4-[5-chloro-6-(6-chloro-2-fluoro-3-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide (PubChem CID 122422370) has the molecular formula C21H16Cl2F2N2O4S and a molecular weight of 501.34 g/mol. Its IUPAC name is 4-[5-chloro-6-(6-chloro-2-fluoro-3-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[5-chloro-6-(6-chloro-2-fluoro-3-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
• PubChem CID: 122422370
• Molecular Formula: C21H16Cl2F2N2O4S
• Molecular Weight: 501.34 g/mol
• Exact Mass: 500.02
• IUPAC Name: 4-[5-chloro-6-(6-chloro-2-fluoro-3-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide
• SMILES: Cc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2c(Cl)ccc(C)c2F)c(Cl)c1
• InChI: InChI=1S/C21H16Cl2F2N2O4S/c1-10-4-5-15(22)19(18(10)25)31-21-16(23)7-12(9-26-21)13-8-17(24)14(6-11(13)2)20(28)27-32(3,29)30/h4-9H,1-3H3,(H,27,28)
• InChIKey: CRSRMEJVOWZGCF-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.34
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-6-(6-chloro-2-fluoro-3-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide?

The IUPAC name of 4-[5-chloro-6-(6-chloro-2-fluoro-3-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide (CID 122422370) is 4-[5-chloro-6-(6-chloro-2-fluoro-3-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide.

What is the SMILES notation for 4-[5-chloro-6-(6-chloro-2-fluoro-3-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide?

The canonical SMILES for 4-[5-chloro-6-(6-chloro-2-fluoro-3-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide is Cc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2c(Cl)ccc(C)c2F)c(Cl)c1.

What is the InChIKey of 4-[5-chloro-6-(6-chloro-2-fluoro-3-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide?

The InChIKey is CRSRMEJVOWZGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F2N2O4S/c1-10-4-5-15(22)19(18(10)25)31-21-16(23)7-12(9-26-21)13-8-17(24)14(6-11(13)2)20(28)27-32(3,29)30/h4-9H,1-3H3,(H,27,28).

What are the key properties of 4-[5-chloro-6-(6-chloro-2-fluoro-3-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide?

4-[5-chloro-6-(6-chloro-2-fluoro-3-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide has a molecular weight of 501.34 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-6-(6-chloro-2-fluoro-3-methylphenoxy)-3-pyridinyl]-2-fluoro-5-methyl-N-methylsulfonylbenzamide is sourced from PubChem (CID 122422370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).