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

C28H35N5O6S — CID 135585003

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

N-[3-(3,4-dimethoxyphenyl)propyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 135585003) has the molecular formula C28H35N5O6S and a molecular weight of 569.68 g/mol. Its IUPAC name is N-[3-(3,4-dimethoxyphenyl)propyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-(3,4-dimethoxyphenyl)propyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
• PubChem CID: 135585003
• Molecular Formula: C28H35N5O6S
• Molecular Weight: 569.68 g/mol
• Exact Mass: 569.23
• IUPAC Name: N-[3-(3,4-dimethoxyphenyl)propyl]-4-ethoxy-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)NCCCc4ccc(OC)c(OC)c4)ccc3OCC)nn12
• InChI: InChI=1S/C28H35N5O6S/c1-6-9-25-30-18(3)26-28(34)31-27(32-33(25)26)21-17-20(12-14-22(21)39-7-2)40(35,36)29-15-8-10-19-11-13-23(37-4)24(16-19)38-5/h11-14,16-17,29H,6-10,15H2,1-5H3,(H,31,32,34)
• InChIKey: OJRQEDYWBPDFOT-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 136.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.68
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 135585003) is N-[3-(3,4-dimethoxyphenyl)propyl]-4-ethoxy-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 N-[3-(3,4-dimethoxyphenyl)propyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?

The canonical SMILES for N-[3-(3,4-dimethoxyphenyl)propyl]-4-ethoxy-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)NCCCc4ccc(OC)c(OC)c4)ccc3OCC)nn12.

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

The InChIKey is OJRQEDYWBPDFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O6S/c1-6-9-25-30-18(3)26-28(34)31-27(32-33(25)26)21-17-20(12-14-22(21)39-7-2)40(35,36)29-15-8-10-19-11-13-23(37-4)24(16-19)38-5/h11-14,16-17,29H,6-10,15H2,1-5H3,(H,31,32,34).

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

N-[3-(3,4-dimethoxyphenyl)propyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 569.68 g/mol, XLogP of 3.67, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,4-dimethoxyphenyl)propyl]-4-ethoxy-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 135585003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).