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

C21H29N5O6S — CID 139916571

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

N-(1,1-dihydroxyethyl)-4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 139916571) has the molecular formula C21H29N5O6S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-(1,1-dihydroxyethyl)-4-ethoxy-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: N-(1,1-dihydroxyethyl)-4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
• PubChem CID: 139916571
• Molecular Formula: C21H29N5O6S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.18
• IUPAC Name: N-(1,1-dihydroxyethyl)-4-ethoxy-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)NC(C)(O)O)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1
• InChI: InChI=1S/C21H29N5O6S/c1-6-13(7-2)19-22-12(4)17-20(27)23-18(24-26(17)19)15-11-14(9-10-16(15)32-8-3)33(30,31)25-21(5,28)29/h9-11,13,25,28-29H,6-8H2,1-5H3,(H,23,24,27)
• InChIKey: XDSZFUOZNUTUPC-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 158.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dihydroxyethyl)-4-ethoxy-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 N-(1,1-dihydroxyethyl)-4-ethoxy-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 139916571) is N-(1,1-dihydroxyethyl)-4-ethoxy-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 N-(1,1-dihydroxyethyl)-4-ethoxy-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 N-(1,1-dihydroxyethyl)-4-ethoxy-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)NC(C)(O)O)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1.

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

The InChIKey is XDSZFUOZNUTUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O6S/c1-6-13(7-2)19-22-12(4)17-20(27)23-18(24-26(17)19)15-11-14(9-10-16(15)32-8-3)33(30,31)25-21(5,28)29/h9-11,13,25,28-29H,6-8H2,1-5H3,(H,23,24,27).

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

N-(1,1-dihydroxyethyl)-4-ethoxy-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 479.56 g/mol, XLogP of 1.63, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dihydroxyethyl)-4-ethoxy-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 139916571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).