2-[[2-[[4-[[6-(4-methylphenyl)-3-oxo-1-phenyl-4H-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid

C28H36N4O6S — CID 155355180

About 2-[[2-[[4-[[6-(4-methylphenyl)-3-oxo-1-phenyl-4H-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid

2-[[2-[[4-[[6-(4-methylphenyl)-3-oxo-1-phenyl-4H-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid (PubChem CID 155355180) has the molecular formula C28H36N4O6S and a molecular weight of 556.69 g/mol. Its IUPAC name is 2-[[2-[[4-[[6-(4-methylphenyl)-3-oxo-1-phenyl-4H-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-[[6-(4-methylphenyl)-3-oxo-1-phenyl-4H-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid
• PubChem CID: 155355180
• Molecular Formula: C28H36N4O6S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.24
• IUPAC Name: 2-[[2-[[4-[[6-(4-methylphenyl)-3-oxo-1-phenyl-4H-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid
• SMILES: Cc1ccc(C2=CNC(=O)N(CC3CCC(COCC(=O)NCCS(=O)(=O)O)CC3)N2c2ccccc2)cc1
• InChI: InChI=1S/C28H36N4O6S/c1-21-7-13-24(14-8-21)26-17-30-28(34)31(32(26)25-5-3-2-4-6-25)18-22-9-11-23(12-10-22)19-38-20-27(33)29-15-16-39(35,36)37/h2-8,13-14,17,22-23H,9-12,15-16,18-20H2,1H3,(H,29,33)(H,30,34)(H,35,36,37)
• InChIKey: KDPXSMWTLMUGPN-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-[[6-(4-methylphenyl)-3-oxo-1-phenyl-4H-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[2-[[4-[[6-(4-methylphenyl)-3-oxo-1-phenyl-4H-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid (CID 155355180) is 2-[[2-[[4-[[6-(4-methylphenyl)-3-oxo-1-phenyl-4H-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[2-[[4-[[6-(4-methylphenyl)-3-oxo-1-phenyl-4H-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[2-[[4-[[6-(4-methylphenyl)-3-oxo-1-phenyl-4H-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid is Cc1ccc(C2=CNC(=O)N(CC3CCC(COCC(=O)NCCS(=O)(=O)O)CC3)N2c2ccccc2)cc1.

What is the InChIKey of 2-[[2-[[4-[[6-(4-methylphenyl)-3-oxo-1-phenyl-4H-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid?

The InChIKey is KDPXSMWTLMUGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O6S/c1-21-7-13-24(14-8-21)26-17-30-28(34)31(32(26)25-5-3-2-4-6-25)18-22-9-11-23(12-10-22)19-38-20-27(33)29-15-16-39(35,36)37/h2-8,13-14,17,22-23H,9-12,15-16,18-20H2,1H3,(H,29,33)(H,30,34)(H,35,36,37).

What are the key properties of 2-[[2-[[4-[[6-(4-methylphenyl)-3-oxo-1-phenyl-4H-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid?

2-[[2-[[4-[[6-(4-methylphenyl)-3-oxo-1-phenyl-4H-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid has a molecular weight of 556.69 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-[[6-(4-methylphenyl)-3-oxo-1-phenyl-4H-1,2,4-triazin-2-yl]methyl]cyclohexyl]methoxy]acetyl]amino]ethanesulfonic acid is sourced from PubChem (CID 155355180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).