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

C28H34ClN5O5S — CID 135708059

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

N-[(4-chlorophenyl)methyl]-4-ethoxy-N-(1-hydroxy-2-methylpropan-2-yl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (PubChem CID 135708059) has the molecular formula C28H34ClN5O5S and a molecular weight of 588.13 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-ethoxy-N-(1-hydroxy-2-methylpropan-2-yl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-4-ethoxy-N-(1-hydroxy-2-methylpropan-2-yl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide
• PubChem CID: 135708059
• Molecular Formula: C28H34ClN5O5S
• Molecular Weight: 588.13 g/mol
• Exact Mass: 587.20
• IUPAC Name: N-[(4-chlorophenyl)methyl]-4-ethoxy-N-(1-hydroxy-2-methylpropan-2-yl)-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(Cc4ccc(Cl)cc4)C(C)(C)CO)ccc3OCC)nn12
• InChI: InChI=1S/C28H34ClN5O5S/c1-6-8-24-30-18(3)25-27(36)31-26(32-34(24)25)22-15-21(13-14-23(22)39-7-2)40(37,38)33(28(4,5)17-35)16-19-9-11-20(29)12-10-19/h9-15,35H,6-8,16-17H2,1-5H3,(H,31,32,36)
• InChIKey: LMHRUELRVDEWEJ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 129.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.13
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(4-chlorophenyl)methyl]-4-ethoxy-N-(1-hydroxy-2-methylpropan-2-yl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide (CID 135708059) is N-[(4-chlorophenyl)methyl]-4-ethoxy-N-(1-hydroxy-2-methylpropan-2-yl)-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-[(4-chlorophenyl)methyl]-4-ethoxy-N-(1-hydroxy-2-methylpropan-2-yl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-ethoxy-N-(1-hydroxy-2-methylpropan-2-yl)-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(Cc4ccc(Cl)cc4)C(C)(C)CO)ccc3OCC)nn12.

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

The InChIKey is LMHRUELRVDEWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O5S/c1-6-8-24-30-18(3)25-27(36)31-26(32-34(24)25)22-15-21(13-14-23(22)39-7-2)40(37,38)33(28(4,5)17-35)16-19-9-11-20(29)12-10-19/h9-15,35H,6-8,16-17H2,1-5H3,(H,31,32,36).

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

N-[(4-chlorophenyl)methyl]-4-ethoxy-N-(1-hydroxy-2-methylpropan-2-yl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide has a molecular weight of 588.13 g/mol, XLogP of 4.36, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-4-ethoxy-N-(1-hydroxy-2-methylpropan-2-yl)-3-(5-methyl-4-oxo-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonamide is sourced from PubChem (CID 135708059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).