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

C30H40N6O4S — CID 135708028

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

N-[2-(diethylamino)ethyl]-4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-phenylbenzenesulfonamide (PubChem CID 135708028) has the molecular formula C30H40N6O4S and a molecular weight of 580.76 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-phenylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-phenylbenzenesulfonamide
• PubChem CID: 135708028
• Molecular Formula: C30H40N6O4S
• Molecular Weight: 580.76 g/mol
• Exact Mass: 580.28
• IUPAC Name: N-[2-(diethylamino)ethyl]-4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-phenylbenzenesulfonamide
• SMILES: CCCc1nc(CC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CCN(CC)CC)c4ccccc4)ccc3OCC)nn12
• InChI: InChI=1S/C30H40N6O4S/c1-6-14-27-31-25(7-2)28-30(37)32-29(33-36(27)28)24-21-23(17-18-26(24)40-10-5)41(38,39)35(20-19-34(8-3)9-4)22-15-12-11-13-16-22/h11-13,15-18,21H,6-10,14,19-20H2,1-5H3,(H,32,33,37)
• InChIKey: MTUNXKUYBSADIG-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.76
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-phenylbenzenesulfonamide (CID 135708028) is N-[2-(diethylamino)ethyl]-4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-phenylbenzenesulfonamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-phenylbenzenesulfonamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-phenylbenzenesulfonamide is CCCc1nc(CC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CCN(CC)CC)c4ccccc4)ccc3OCC)nn12.

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

The InChIKey is MTUNXKUYBSADIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O4S/c1-6-14-27-31-25(7-2)28-30(37)32-29(33-36(27)28)24-21-23(17-18-26(24)40-10-5)41(38,39)35(20-19-34(8-3)9-4)22-15-12-11-13-16-22/h11-13,15-18,21H,6-10,14,19-20H2,1-5H3,(H,32,33,37).

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

N-[2-(diethylamino)ethyl]-4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-phenylbenzenesulfonamide has a molecular weight of 580.76 g/mol, XLogP of 4.54, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-4-ethoxy-3-(5-ethyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)-N-phenylbenzenesulfonamide is sourced from PubChem (CID 135708028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).