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

C28H28N4O4S — CID 159042331

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

1-[6-[3-(aminomethyl)phenyl]-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-2-[(6-amino-2-pyridinyl)sulfonyl]ethanone (PubChem CID 159042331) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is 1-[6-[3-(aminomethyl)phenyl]-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-2-[(6-amino-2-pyridinyl)sulfonyl]ethanone.

Molecular Properties

• Compound Name: 1-[6-[3-(aminomethyl)phenyl]-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-2-[(6-amino-2-pyridinyl)sulfonyl]ethanone
• PubChem CID: 159042331
• Molecular Formula: C28H28N4O4S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.18
• IUPAC Name: 1-[6-[3-(aminomethyl)phenyl]-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-2-[(6-amino-2-pyridinyl)sulfonyl]ethanone
• SMILES: Cc1cc(C)c(Oc2nc(-c3cccc(CN)c3)ccc2C(=O)CS(=O)(=O)c2cccc(N)n2)c(C)c1
• InChI: InChI=1S/C28H28N4O4S/c1-17-12-18(2)27(19(3)13-17)36-28-22(10-11-23(31-28)21-7-4-6-20(14-21)15-29)24(33)16-37(34,35)26-9-5-8-25(30)32-26/h4-14H,15-16,29H2,1-3H3,(H2,30,32)
• InChIKey: JWFKBLBRJKBPFN-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 138.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[6-[3-(aminomethyl)phenyl]-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-2-[(6-amino-2-pyridinyl)sulfonyl]ethanone (CID 159042331) is 1-[6-[3-(aminomethyl)phenyl]-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-2-[(6-amino-2-pyridinyl)sulfonyl]ethanone.

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

The canonical SMILES for 1-[6-[3-(aminomethyl)phenyl]-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-2-[(6-amino-2-pyridinyl)sulfonyl]ethanone is Cc1cc(C)c(Oc2nc(-c3cccc(CN)c3)ccc2C(=O)CS(=O)(=O)c2cccc(N)n2)c(C)c1.

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

The InChIKey is JWFKBLBRJKBPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S/c1-17-12-18(2)27(19(3)13-17)36-28-22(10-11-23(31-28)21-7-4-6-20(14-21)15-29)24(33)16-37(34,35)26-9-5-8-25(30)32-26/h4-14H,15-16,29H2,1-3H3,(H2,30,32).

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

1-[6-[3-(aminomethyl)phenyl]-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-2-[(6-amino-2-pyridinyl)sulfonyl]ethanone has a molecular weight of 516.62 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-(aminomethyl)phenyl]-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]-2-[(6-amino-2-pyridinyl)sulfonyl]ethanone is sourced from PubChem (CID 159042331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).