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

C23H33N7O5S — CID 135707983

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

4-ethoxy-N-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 135707983) has the molecular formula C23H33N7O5S and a molecular weight of 519.63 g/mol. Its IUPAC name is 4-ethoxy-N-[4-(2-hydroxyethyl)piperazin-1-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-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
• PubChem CID: 135707983
• Molecular Formula: C23H33N7O5S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.23
• IUPAC Name: 4-ethoxy-N-[4-(2-hydroxyethyl)piperazin-1-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)NN4CCN(CCO)CC4)ccc3OCC)nn12
• InChI: InChI=1S/C23H33N7O5S/c1-4-6-20-24-16(3)21-23(32)25-22(26-30(20)21)18-15-17(7-8-19(18)35-5-2)36(33,34)27-29-11-9-28(10-12-29)13-14-31/h7-8,15,27,31H,4-6,9-14H2,1-3H3,(H,25,26,32)
• InChIKey: URKBRZIYTRDLAU-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 145.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[4-(2-hydroxyethyl)piperazin-1-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-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 135707983) is 4-ethoxy-N-[4-(2-hydroxyethyl)piperazin-1-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-[4-(2-hydroxyethyl)piperazin-1-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-[4-(2-hydroxyethyl)piperazin-1-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)NN4CCN(CCO)CC4)ccc3OCC)nn12.

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

The InChIKey is URKBRZIYTRDLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O5S/c1-4-6-20-24-16(3)21-23(32)25-22(26-30(20)21)18-15-17(7-8-19(18)35-5-2)36(33,34)27-29-11-9-28(10-12-29)13-14-31/h7-8,15,27,31H,4-6,9-14H2,1-3H3,(H,25,26,32).

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

4-ethoxy-N-[4-(2-hydroxyethyl)piperazin-1-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 519.63 g/mol, XLogP of 0.55, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[4-(2-hydroxyethyl)piperazin-1-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 135707983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).