8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(2-phenylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C36H36N4O3S — CID 89113842

About 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(2-phenylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(2-phenylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 89113842) has the molecular formula C36H36N4O3S and a molecular weight of 604.78 g/mol. Its IUPAC name is 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(2-phenylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(2-phenylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 89113842
• Molecular Formula: C36H36N4O3S
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.25
• IUPAC Name: 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(2-phenylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: CNc1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(-c4ccccc4-c4ccccc4)c2)NC3=O)c(C)c1
• InChI: InChI=1S/C36H36N4O3S/c1-25-22-30(37-3)23-26(2)31(25)16-21-44(42,43)40-19-17-36(18-20-40)35(41)38-34(39-36)29-13-9-12-28(24-29)33-15-8-7-14-32(33)27-10-5-4-6-11-27/h4-16,21-24,37H,17-20H2,1-3H3,(H,38,39,41)/b21-16+
• InChIKey: ILFGRJCXRYTPFX-LTGZKZEYSA-N
• XLogP: 6.39
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(2-phenylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(2-phenylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 89113842) is 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(2-phenylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(2-phenylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(2-phenylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CNc1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(-c4ccccc4-c4ccccc4)c2)NC3=O)c(C)c1.

What is the InChIKey of 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(2-phenylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is ILFGRJCXRYTPFX-LTGZKZEYSA-N. The full InChI is InChI=1S/C36H36N4O3S/c1-25-22-30(37-3)23-26(2)31(25)16-21-44(42,43)40-19-17-36(18-20-40)35(41)38-34(39-36)29-13-9-12-28(24-29)33-15-8-7-14-32(33)27-10-5-4-6-11-27/h4-16,21-24,37H,17-20H2,1-3H3,(H,38,39,41)/b21-16+.

What are the key properties of 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(2-phenylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(2-phenylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 604.78 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(E)-2-[2,6-dimethyl-4-(methylamino)phenyl]ethenyl]sulfonyl-2-[3-(2-phenylphenyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 89113842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).