4-ethoxy-N-(2-hydroxyethyl)-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-phenylethyl)benzenesulfonamide

C33H45N5O5S — CID 135769644

About 4-ethoxy-N-(2-hydroxyethyl)-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-phenylethyl)benzenesulfonamide

4-ethoxy-N-(2-hydroxyethyl)-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 135769644) has the molecular formula C33H45N5O5S and a molecular weight of 623.82 g/mol. Its IUPAC name is 4-ethoxy-N-(2-hydroxyethyl)-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-(2-hydroxyethyl)-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-phenylethyl)benzenesulfonamide
• PubChem CID: 135769644
• Molecular Formula: C33H45N5O5S
• Molecular Weight: 623.82 g/mol
• Exact Mass: 623.31
• IUPAC Name: 4-ethoxy-N-(2-hydroxyethyl)-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-phenylethyl)benzenesulfonamide
• SMILES: CCCCCCC(CC)c1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CCO)CCc4ccccc4)ccc3OCC)nn12
• InChI: InChI=1S/C33H45N5O5S/c1-5-8-9-13-16-26(6-2)32-34-24(4)30-33(40)35-31(36-38(30)32)28-23-27(17-18-29(28)43-7-3)44(41,42)37(21-22-39)20-19-25-14-11-10-12-15-25/h10-12,14-15,17-18,23,26,39H,5-9,13,16,19-22H2,1-4H3,(H,35,36,40)
• InChIKey: UYXZUQITVHZAPI-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 129.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.82
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-ethoxy-N-(2-hydroxyethyl)-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-phenylethyl)benzenesulfonamide (CID 135769644) is 4-ethoxy-N-(2-hydroxyethyl)-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-phenylethyl)benzenesulfonamide.

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

The canonical SMILES for 4-ethoxy-N-(2-hydroxyethyl)-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-phenylethyl)benzenesulfonamide is CCCCCCC(CC)c1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CCO)CCc4ccccc4)ccc3OCC)nn12.

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

The InChIKey is UYXZUQITVHZAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O5S/c1-5-8-9-13-16-26(6-2)32-34-24(4)30-33(40)35-31(36-38(30)32)28-23-27(17-18-29(28)43-7-3)44(41,42)37(21-22-39)20-19-25-14-11-10-12-15-25/h10-12,14-15,17-18,23,26,39H,5-9,13,16,19-22H2,1-4H3,(H,35,36,40).

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

4-ethoxy-N-(2-hydroxyethyl)-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 623.82 g/mol, XLogP of 5.48, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-(2-hydroxyethyl)-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 135769644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).