2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(5-fluoro-2-hydroxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone

C27H24FN3O5S — CID 158620438

About 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(5-fluoro-2-hydroxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone

2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(5-fluoro-2-hydroxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone (PubChem CID 158620438) has the molecular formula C27H24FN3O5S and a molecular weight of 521.57 g/mol. Its IUPAC name is 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(5-fluoro-2-hydroxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(5-fluoro-2-hydroxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone
• PubChem CID: 158620438
• Molecular Formula: C27H24FN3O5S
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.14
• IUPAC Name: 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(5-fluoro-2-hydroxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone
• SMILES: Cc1cc(C)c(Oc2nc(-c3cc(F)ccc3O)ccc2C(=O)CS(=O)(=O)c2cccc(N)n2)c(C)c1
• InChI: InChI=1S/C27H24FN3O5S/c1-15-11-16(2)26(17(3)12-15)36-27-19(8-9-21(30-27)20-13-18(28)7-10-22(20)32)23(33)14-37(34,35)25-6-4-5-24(29)31-25/h4-13,32H,14H2,1-3H3,(H2,29,31)
• InChIKey: HXXROVBDDLHJBD-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 132.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(5-fluoro-2-hydroxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone?

The IUPAC name of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(5-fluoro-2-hydroxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone (CID 158620438) is 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(5-fluoro-2-hydroxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone.

What is the SMILES notation for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(5-fluoro-2-hydroxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone?

The canonical SMILES for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(5-fluoro-2-hydroxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone is Cc1cc(C)c(Oc2nc(-c3cc(F)ccc3O)ccc2C(=O)CS(=O)(=O)c2cccc(N)n2)c(C)c1.

What is the InChIKey of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(5-fluoro-2-hydroxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone?

The InChIKey is HXXROVBDDLHJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O5S/c1-15-11-16(2)26(17(3)12-15)36-27-19(8-9-21(30-27)20-13-18(28)7-10-22(20)32)23(33)14-37(34,35)25-6-4-5-24(29)31-25/h4-13,32H,14H2,1-3H3,(H2,29,31).

What are the key properties of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(5-fluoro-2-hydroxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone?

2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(5-fluoro-2-hydroxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone has a molecular weight of 521.57 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 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-(5-fluoro-2-hydroxyphenyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone is sourced from PubChem (CID 158620438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).