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

C25H37N5O7S2 — CID 135769679

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

4-ethoxy-N-(4-ethylsulfonyl-1-hydroxybutan-2-yl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 135769679) has the molecular formula C25H37N5O7S2 and a molecular weight of 583.73 g/mol. Its IUPAC name is 4-ethoxy-N-(4-ethylsulfonyl-1-hydroxybutan-2-yl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-ethoxy-N-(4-ethylsulfonyl-1-hydroxybutan-2-yl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
• PubChem CID: 135769679
• Molecular Formula: C25H37N5O7S2
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.21
• IUPAC Name: 4-ethoxy-N-(4-ethylsulfonyl-1-hydroxybutan-2-yl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
• SMILES: CCOc1ccc(S(=O)(=O)NC(CO)CCS(=O)(=O)CC)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1
• InChI: InChI=1S/C25H37N5O7S2/c1-6-17(7-2)24-26-16(5)22-25(32)27-23(28-30(22)24)20-14-19(10-11-21(20)37-8-3)39(35,36)29-18(15-31)12-13-38(33,34)9-4/h10-11,14,17-18,29,31H,6-9,12-13,15H2,1-5H3,(H,27,28,32)
• InChIKey: QZJNFZQLWBJPSD-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 172.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-ethoxy-N-(4-ethylsulfonyl-1-hydroxybutan-2-yl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 135769679) is 4-ethoxy-N-(4-ethylsulfonyl-1-hydroxybutan-2-yl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-ethoxy-N-(4-ethylsulfonyl-1-hydroxybutan-2-yl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?

The canonical SMILES for 4-ethoxy-N-(4-ethylsulfonyl-1-hydroxybutan-2-yl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)NC(CO)CCS(=O)(=O)CC)cc1-c1nn2c(C(CC)CC)nc(C)c2c(=O)[nH]1.

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

The InChIKey is QZJNFZQLWBJPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O7S2/c1-6-17(7-2)24-26-16(5)22-25(32)27-23(28-30(22)24)20-14-19(10-11-21(20)37-8-3)39(35,36)29-18(15-31)12-13-38(33,34)9-4/h10-11,14,17-18,29,31H,6-9,12-13,15H2,1-5H3,(H,27,28,32).

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

4-ethoxy-N-(4-ethylsulfonyl-1-hydroxybutan-2-yl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 583.73 g/mol, XLogP of 2.16, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-N-(4-ethylsulfonyl-1-hydroxybutan-2-yl)-3-(5-methyl-4-oxo-7-pentan-3-yl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 135769679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).