2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-fluoro-6-methoxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone

C28H26FN3O5S — CID 159336768

About 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-fluoro-6-methoxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone

2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-fluoro-6-methoxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone (PubChem CID 159336768) has the molecular formula C28H26FN3O5S and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-fluoro-6-methoxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-fluoro-6-methoxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone
• PubChem CID: 159336768
• Molecular Formula: C28H26FN3O5S
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.16
• IUPAC Name: 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-fluoro-6-methoxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone
• SMILES: COc1cccc(F)c1-c1ccc(C(=O)CS(=O)(=O)c2cccc(N)n2)c(Oc2c(C)cc(C)cc2C)n1
• InChI: InChI=1S/C28H26FN3O5S/c1-16-13-17(2)27(18(3)14-16)37-28-19(22(33)15-38(34,35)25-10-6-9-24(30)32-25)11-12-21(31-28)26-20(29)7-5-8-23(26)36-4/h5-14H,15H2,1-4H3,(H2,30,32)
• InChIKey: LFQJMXVIZDMHQR-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 121.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-fluoro-6-methoxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone?

The IUPAC name of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-fluoro-6-methoxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone (CID 159336768) is 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-fluoro-6-methoxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone.

What is the SMILES notation for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-fluoro-6-methoxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone?

The canonical SMILES for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-fluoro-6-methoxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone is COc1cccc(F)c1-c1ccc(C(=O)CS(=O)(=O)c2cccc(N)n2)c(Oc2c(C)cc(C)cc2C)n1.

What is the InChIKey of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-fluoro-6-methoxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone?

The InChIKey is LFQJMXVIZDMHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O5S/c1-16-13-17(2)27(18(3)14-16)37-28-19(22(33)15-38(34,35)25-10-6-9-24(30)32-25)11-12-21(31-28)26-20(29)7-5-8-23(26)36-4/h5-14H,15H2,1-4H3,(H2,30,32).

What are the key properties of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-fluoro-6-methoxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone?

2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-fluoro-6-methoxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone has a molecular weight of 535.60 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-fluoro-6-methoxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone is sourced from PubChem (CID 159336768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).