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

C32H43N5O5S — CID 135769637

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

4-ethoxy-N-[2-(4-methoxyphenyl)ethyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 135769637) has the molecular formula C32H43N5O5S and a molecular weight of 609.79 g/mol. Its IUPAC name is 4-ethoxy-N-[2-(4-methoxyphenyl)ethyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-[2-(4-methoxyphenyl)ethyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
• PubChem CID: 135769637
• Molecular Formula: C32H43N5O5S
• Molecular Weight: 609.79 g/mol
• Exact Mass: 609.30
• IUPAC Name: 4-ethoxy-N-[2-(4-methoxyphenyl)ethyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
• SMILES: CCCCCCC(CC)c1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCc4ccc(OC)cc4)ccc3OCC)nn12
• InChI: InChI=1S/C32H43N5O5S/c1-6-9-10-11-12-24(7-2)31-34-22(4)29-32(38)35-30(36-37(29)31)27-21-26(17-18-28(27)42-8-3)43(39,40)33-20-19-23-13-15-25(41-5)16-14-23/h13-18,21,24,33H,6-12,19-20H2,1-5H3,(H,35,36,38)
• InChIKey: VKCJMUCMRZJWOZ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.79
LogP ≤ 5	5.79
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-(4-methoxyphenyl)ethyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?

The IUPAC name of 4-ethoxy-N-[2-(4-methoxyphenyl)ethyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 135769637) is 4-ethoxy-N-[2-(4-methoxyphenyl)ethyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

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

The canonical SMILES for 4-ethoxy-N-[2-(4-methoxyphenyl)ethyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is CCCCCCC(CC)c1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NCCc4ccc(OC)cc4)ccc3OCC)nn12.

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

The InChIKey is VKCJMUCMRZJWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O5S/c1-6-9-10-11-12-24(7-2)31-34-22(4)29-32(38)35-30(36-37(29)31)27-21-26(17-18-28(27)42-8-3)43(39,40)33-20-19-23-13-15-25(41-5)16-14-23/h13-18,21,24,33H,6-12,19-20H2,1-5H3,(H,35,36,38).

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

4-ethoxy-N-[2-(4-methoxyphenyl)ethyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 609.79 g/mol, XLogP of 5.79, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-[2-(4-methoxyphenyl)ethyl]-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 135769637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).