4-ethoxy-N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide

C27H33N5O6S — CID 135707935

About 4-ethoxy-N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide

4-ethoxy-N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 135707935) has the molecular formula C27H33N5O6S and a molecular weight of 555.66 g/mol. Its IUPAC name is 4-ethoxy-N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
• PubChem CID: 135707935
• Molecular Formula: C27H33N5O6S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.22
• IUPAC Name: 4-ethoxy-N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
• SMILES: CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC(COC)C(O)c4ccccc4)ccc3OCC)nn12
• InChI: InChI=1S/C27H33N5O6S/c1-5-10-23-28-17(3)24-27(34)29-26(30-32(23)24)20-15-19(13-14-22(20)38-6-2)39(35,36)31-21(16-37-4)25(33)18-11-8-7-9-12-18/h7-9,11-15,21,25,31,33H,5-6,10,16H2,1-4H3,(H,29,30,34)
• InChIKey: DNVJWWQVNWZDRE-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 147.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-ethoxy-N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 135707935) is 4-ethoxy-N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

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

The canonical SMILES for 4-ethoxy-N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC(COC)C(O)c4ccccc4)ccc3OCC)nn12.

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

The InChIKey is DNVJWWQVNWZDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O6S/c1-5-10-23-28-17(3)24-27(34)29-26(30-32(23)24)20-15-19(13-14-22(20)38-6-2)39(35,36)31-21(16-37-4)25(33)18-11-8-7-9-12-18/h7-9,11-15,21,25,31,33H,5-6,10,16H2,1-4H3,(H,29,30,34).

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

4-ethoxy-N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 555.66 g/mol, XLogP of 2.77, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-(1-hydroxy-3-methoxy-1-phenylpropan-2-yl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 135707935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).