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

C33H45N5O6S — CID 135611701

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 135611701) has the molecular formula C33H45N5O6S and a molecular weight of 639.82 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-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: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
• PubChem CID: 135611701
• Molecular Formula: C33H45N5O6S
• Molecular Weight: 639.82 g/mol
• Exact Mass: 639.31
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-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)c(OC)c4)ccc3OCC)nn12
• InChI: InChI=1S/C33H45N5O6S/c1-7-10-11-12-13-24(8-2)32-35-22(4)30-33(39)36-31(37-38(30)32)26-21-25(15-17-27(26)44-9-3)45(40,41)34-19-18-23-14-16-28(42-5)29(20-23)43-6/h14-17,20-21,24,34H,7-13,18-19H2,1-6H3,(H,36,37,39)
• InChIKey: ZGPQBKSMLHSOAS-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 136.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.82
LogP ≤ 5	5.79
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-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-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 N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-(5-methyl-7-nonan-3-yl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 135611701) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-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 N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-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 N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-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)c(OC)c4)ccc3OCC)nn12.

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

The InChIKey is ZGPQBKSMLHSOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O6S/c1-7-10-11-12-13-24(8-2)32-35-22(4)30-33(39)36-31(37-38(30)32)26-21-25(15-17-27(26)44-9-3)45(40,41)34-19-18-23-14-16-28(42-5)29(20-23)43-6/h14-17,20-21,24,34H,7-13,18-19H2,1-6H3,(H,36,37,39).

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-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 639.82 g/mol, XLogP of 5.79, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-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 135611701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).