3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[3-(2-ethylbutoxy)-4-methoxyphenyl]benzenesulfonamide;methane

C33H45N5O6S — CID 158269238

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

3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[3-(2-ethylbutoxy)-4-methoxyphenyl]benzenesulfonamide;methane (PubChem CID 158269238) has the molecular formula C33H45N5O6S and a molecular weight of 639.82 g/mol. Its IUPAC name is 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[3-(2-ethylbutoxy)-4-methoxyphenyl]benzenesulfonamide;methane.

Molecular Properties

• Compound Name: 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[3-(2-ethylbutoxy)-4-methoxyphenyl]benzenesulfonamide;methane
• PubChem CID: 158269238
• Molecular Formula: C33H45N5O6S
• Molecular Weight: 639.82 g/mol
• Exact Mass: 639.31
• IUPAC Name: 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[3-(2-ethylbutoxy)-4-methoxyphenyl]benzenesulfonamide;methane
• SMILES: C.CCOc1ccc(S(=O)(=O)Nc2ccc(OC)c(OCC(CC)CC)c2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1
• InChI: InChI=1S/C32H41N5O6S.CH4/c1-6-21(7-2)19-43-28-17-23(13-15-27(28)41-5)36-44(39,40)24-14-16-26(42-8-3)25(18-24)30-34-32(38)29-20(4)33-31(37(29)35-30)22-11-9-10-12-22;/h13-18,21-22,36H,6-12,19H2,1-5H3,(H,34,35,38);1H4
• InChIKey: GIVBTGIKRPOBRT-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 136.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.82
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[3-(2-ethylbutoxy)-4-methoxyphenyl]benzenesulfonamide;methane (CID 158269238) is 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[3-(2-ethylbutoxy)-4-methoxyphenyl]benzenesulfonamide;methane.

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

The canonical SMILES for 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[3-(2-ethylbutoxy)-4-methoxyphenyl]benzenesulfonamide;methane is C.CCOc1ccc(S(=O)(=O)Nc2ccc(OC)c(OCC(CC)CC)c2)cc1-c1nn2c(C3CCCC3)nc(C)c2c(=O)[nH]1.

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

The InChIKey is GIVBTGIKRPOBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O6S.CH4/c1-6-21(7-2)19-43-28-17-23(13-15-27(28)41-5)36-44(39,40)24-14-16-26(42-8-3)25(18-24)30-34-32(38)29-20(4)33-31(37(29)35-30)22-11-9-10-12-22;/h13-18,21-22,36H,6-12,19H2,1-5H3,(H,34,35,38);1H4.

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

3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[3-(2-ethylbutoxy)-4-methoxyphenyl]benzenesulfonamide;methane has a molecular weight of 639.82 g/mol, XLogP of 6.71, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-cyclopentyl-5-methyl-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-4-ethoxy-N-[3-(2-ethylbutoxy)-4-methoxyphenyl]benzenesulfonamide;methane is sourced from PubChem (CID 158269238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).