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

C23H33N5O6S — CID 135769686

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

4-ethoxy-N,N-bis(2-hydroxyethyl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 135769686) has the molecular formula C23H33N5O6S and a molecular weight of 507.61 g/mol. Its IUPAC name is 4-ethoxy-N,N-bis(2-hydroxyethyl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-ethoxy-N,N-bis(2-hydroxyethyl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
• PubChem CID: 135769686
• Molecular Formula: C23H33N5O6S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.22
• IUPAC Name: 4-ethoxy-N,N-bis(2-hydroxyethyl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
• SMILES: CCOc1ccc(S(=O)(=O)N(CCO)CCO)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1
• InChI: InChI=1S/C23H33N5O6S/c1-5-16(6-2)22-24-15(4)20-23(31)25-21(26-28(20)22)18-14-17(8-9-19(18)34-7-3)35(32,33)27(10-12-29)11-13-30/h8-9,14,16,29-30H,5-7,10-13H2,1-4H3,(H,25,26,31)
• InChIKey: XICIBDBWIXETEZ-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 150.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-ethoxy-N,N-bis(2-hydroxyethyl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 135769686) is 4-ethoxy-N,N-bis(2-hydroxyethyl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

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

The canonical SMILES for 4-ethoxy-N,N-bis(2-hydroxyethyl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)N(CCO)CCO)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1.

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

The InChIKey is XICIBDBWIXETEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O6S/c1-5-16(6-2)22-24-15(4)20-23(31)25-21(26-28(20)22)18-14-17(8-9-19(18)34-7-3)35(32,33)27(10-12-29)11-13-30/h8-9,14,16,29-30H,5-7,10-13H2,1-4H3,(H,25,26,31).

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

4-ethoxy-N,N-bis(2-hydroxyethyl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 507.61 g/mol, XLogP of 1.67, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N,N-bis(2-hydroxyethyl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 135769686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).