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

C27H31N3O4S — CID 157215392

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

2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-cyclohexyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone (PubChem CID 157215392) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-cyclohexyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-cyclohexyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone
• PubChem CID: 157215392
• Molecular Formula: C27H31N3O4S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.20
• IUPAC Name: 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-cyclohexyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone
• SMILES: Cc1cc(C)c(Oc2nc(C3CCCCC3)ccc2C(=O)CS(=O)(=O)c2cccc(N)n2)c(C)c1
• InChI: InChI=1S/C27H31N3O4S/c1-17-14-18(2)26(19(3)15-17)34-27-21(12-13-22(29-27)20-8-5-4-6-9-20)23(31)16-35(32,33)25-11-7-10-24(28)30-25/h7,10-15,20H,4-6,8-9,16H2,1-3H3,(H2,28,30)
• InChIKey: ASIWAZNVEAMBJN-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 112.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-cyclohexyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone (CID 157215392) is 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-cyclohexyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone.

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

The canonical SMILES for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-cyclohexyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone is Cc1cc(C)c(Oc2nc(C3CCCCC3)ccc2C(=O)CS(=O)(=O)c2cccc(N)n2)c(C)c1.

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

The InChIKey is ASIWAZNVEAMBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-17-14-18(2)26(19(3)15-17)34-27-21(12-13-22(29-27)20-8-5-4-6-9-20)23(31)16-35(32,33)25-11-7-10-24(28)30-25/h7,10-15,20H,4-6,8-9,16H2,1-3H3,(H2,28,30).

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

2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-cyclohexyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone has a molecular weight of 493.63 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-cyclohexyl-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone is sourced from PubChem (CID 157215392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).