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

C25H38N6O5S — CID 135708047

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

N-[3-(diethylamino)-2-hydroxypropyl]-4-ethoxy-N-methyl-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 135708047) has the molecular formula C25H38N6O5S and a molecular weight of 534.68 g/mol. Its IUPAC name is N-[3-(diethylamino)-2-hydroxypropyl]-4-ethoxy-N-methyl-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-(diethylamino)-2-hydroxypropyl]-4-ethoxy-N-methyl-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
• PubChem CID: 135708047
• Molecular Formula: C25H38N6O5S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.26
• IUPAC Name: N-[3-(diethylamino)-2-hydroxypropyl]-4-ethoxy-N-methyl-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)N(C)CC(O)CN(CC)CC)ccc3OCC)nn12
• InChI: InChI=1S/C25H38N6O5S/c1-7-11-22-26-17(5)23-25(33)27-24(28-31(22)23)20-14-19(12-13-21(20)36-10-4)37(34,35)29(6)15-18(32)16-30(8-2)9-3/h12-14,18,32H,7-11,15-16H2,1-6H3,(H,27,28,33)
• InChIKey: VIXMWKKOIDCOIE-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 133.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)-2-hydroxypropyl]-4-ethoxy-N-methyl-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-(diethylamino)-2-hydroxypropyl]-4-ethoxy-N-methyl-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 135708047) is N-[3-(diethylamino)-2-hydroxypropyl]-4-ethoxy-N-methyl-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-(diethylamino)-2-hydroxypropyl]-4-ethoxy-N-methyl-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-(diethylamino)-2-hydroxypropyl]-4-ethoxy-N-methyl-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)N(C)CC(O)CN(CC)CC)ccc3OCC)nn12.

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

The InChIKey is VIXMWKKOIDCOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O5S/c1-7-11-22-26-17(5)23-25(33)27-24(28-31(22)23)20-14-19(12-13-21(20)36-10-4)37(34,35)29(6)15-18(32)16-30(8-2)9-3/h12-14,18,32H,7-11,15-16H2,1-6H3,(H,27,28,33).

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

N-[3-(diethylamino)-2-hydroxypropyl]-4-ethoxy-N-methyl-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 534.68 g/mol, XLogP of 2.07, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(diethylamino)-2-hydroxypropyl]-4-ethoxy-N-methyl-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 135708047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).