4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]-2-methoxybenzonitrile

C29H26N4O5S — CID 158609004

About 4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]-2-methoxybenzonitrile

4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]-2-methoxybenzonitrile (PubChem CID 158609004) has the molecular formula C29H26N4O5S and a molecular weight of 542.62 g/mol. Its IUPAC name is 4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]-2-methoxybenzonitrile.

Molecular Properties

• Compound Name: 4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]-2-methoxybenzonitrile
• PubChem CID: 158609004
• Molecular Formula: C29H26N4O5S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.16
• IUPAC Name: 4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]-2-methoxybenzonitrile
• SMILES: COc1cc(-c2ccc(C(=O)CS(=O)(=O)c3cccc(N)n3)c(Oc3c(C)cc(C)cc3C)n2)ccc1C#N
• InChI: InChI=1S/C29H26N4O5S/c1-17-12-18(2)28(19(3)13-17)38-29-22(24(34)16-39(35,36)27-7-5-6-26(31)33-27)10-11-23(32-29)20-8-9-21(15-30)25(14-20)37-4/h5-14H,16H2,1-4H3,(H2,31,33)
• InChIKey: HWPBGIZWIKUYNP-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 145.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]-2-methoxybenzonitrile?

The IUPAC name of 4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]-2-methoxybenzonitrile (CID 158609004) is 4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]-2-methoxybenzonitrile.

What is the SMILES notation for 4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]-2-methoxybenzonitrile?

The canonical SMILES for 4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]-2-methoxybenzonitrile is COc1cc(-c2ccc(C(=O)CS(=O)(=O)c3cccc(N)n3)c(Oc3c(C)cc(C)cc3C)n2)ccc1C#N.

What is the InChIKey of 4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]-2-methoxybenzonitrile?

The InChIKey is HWPBGIZWIKUYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5S/c1-17-12-18(2)28(19(3)13-17)38-29-22(24(34)16-39(35,36)27-7-5-6-26(31)33-27)10-11-23(32-29)20-8-9-21(15-30)25(14-20)37-4/h5-14H,16H2,1-4H3,(H2,31,33).

What are the key properties of 4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]-2-methoxybenzonitrile?

4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]-2-methoxybenzonitrile has a molecular weight of 542.62 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-6-(2,4,6-trimethylphenoxy)-2-pyridinyl]-2-methoxybenzonitrile is sourced from PubChem (CID 158609004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).