4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide

C34H45N5O8S — CID 135611692

About 4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide

4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide (PubChem CID 135611692) has the molecular formula C34H45N5O8S and a molecular weight of 683.83 g/mol. Its IUPAC name is 4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide
• PubChem CID: 135611692
• Molecular Formula: C34H45N5O8S
• Molecular Weight: 683.83 g/mol
• Exact Mass: 683.30
• IUPAC Name: 4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide
• SMILES: CCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CCCOC)Cc4cc(OC)c5c(c4)OCCO5)ccc3OCC)nn12
• InChI: InChI=1S/C34H45N5O8S/c1-6-8-9-10-12-30-35-23(3)31-34(40)36-33(37-39(30)31)26-21-25(13-14-27(26)45-7-2)48(41,42)38(15-11-16-43-4)22-24-19-28(44-5)32-29(20-24)46-17-18-47-32/h13-14,19-21H,6-12,15-18,22H2,1-5H3,(H,36,37,40)
• InChIKey: KFPINAMWRPVTAT-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 146.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.83
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide (CID 135611692) is 4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide.

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

The canonical SMILES for 4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide is CCCCCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CCCOC)Cc4cc(OC)c5c(c4)OCCO5)ccc3OCC)nn12.

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

The InChIKey is KFPINAMWRPVTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O8S/c1-6-8-9-10-12-30-35-23(3)31-34(40)36-33(37-39(30)31)26-21-25(13-14-27(26)45-7-2)48(41,42)38(15-11-16-43-4)22-24-19-28(44-5)32-29(20-24)46-17-18-47-32/h13-14,19-21H,6-12,15-18,22H2,1-5H3,(H,36,37,40).

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

4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide has a molecular weight of 683.83 g/mol, XLogP of 4.92, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-3-(7-hexyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-(3-methoxypropyl)benzenesulfonamide is sourced from PubChem (CID 135611692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).