N-benzyl-N-(2,2-dimethylpropyl)-4-ethoxy-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide

C31H41N5O4S — CID 135769951

About N-benzyl-N-(2,2-dimethylpropyl)-4-ethoxy-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide

N-benzyl-N-(2,2-dimethylpropyl)-4-ethoxy-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 135769951) has the molecular formula C31H41N5O4S and a molecular weight of 579.77 g/mol. Its IUPAC name is N-benzyl-N-(2,2-dimethylpropyl)-4-ethoxy-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-benzyl-N-(2,2-dimethylpropyl)-4-ethoxy-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
• PubChem CID: 135769951
• Molecular Formula: C31H41N5O4S
• Molecular Weight: 579.77 g/mol
• Exact Mass: 579.29
• IUPAC Name: N-benzyl-N-(2,2-dimethylpropyl)-4-ethoxy-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
• SMILES: CCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(Cc4ccccc4)CC(C)(C)C)ccc3OCC)nn12
• InChI: InChI=1S/C31H41N5O4S/c1-7-9-11-16-27-32-22(3)28-30(37)33-29(34-36(27)28)25-19-24(17-18-26(25)40-8-2)41(38,39)35(21-31(4,5)6)20-23-14-12-10-13-15-23/h10,12-15,17-19H,7-9,11,16,20-21H2,1-6H3,(H,33,34,37)
• InChIKey: FGAGUGSXMYXSST-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.77
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2,2-dimethylpropyl)-4-ethoxy-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?

The IUPAC name of N-benzyl-N-(2,2-dimethylpropyl)-4-ethoxy-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 135769951) is N-benzyl-N-(2,2-dimethylpropyl)-4-ethoxy-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

What is the SMILES notation for N-benzyl-N-(2,2-dimethylpropyl)-4-ethoxy-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?

The canonical SMILES for N-benzyl-N-(2,2-dimethylpropyl)-4-ethoxy-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is CCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(Cc4ccccc4)CC(C)(C)C)ccc3OCC)nn12.

What is the InChIKey of N-benzyl-N-(2,2-dimethylpropyl)-4-ethoxy-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?

The InChIKey is FGAGUGSXMYXSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O4S/c1-7-9-11-16-27-32-22(3)28-30(37)33-29(34-36(27)28)25-19-24(17-18-26(25)40-8-2)41(38,39)35(21-31(4,5)6)20-23-14-12-10-13-15-23/h10,12-15,17-19H,7-9,11,16,20-21H2,1-6H3,(H,33,34,37).

What are the key properties of N-benzyl-N-(2,2-dimethylpropyl)-4-ethoxy-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?

N-benzyl-N-(2,2-dimethylpropyl)-4-ethoxy-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 579.77 g/mol, XLogP of 5.76, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-(2,2-dimethylpropyl)-4-ethoxy-3-(5-methyl-4-oxo-7-pentyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 135769951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).