2-(4-fluoro-2,3-dimethylphenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C32H39FN4O5S — CID 66817810

About 2-(4-fluoro-2,3-dimethylphenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-(4-fluoro-2,3-dimethylphenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66817810) has the molecular formula C32H39FN4O5S and a molecular weight of 610.75 g/mol. Its IUPAC name is 2-(4-fluoro-2,3-dimethylphenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 2-(4-fluoro-2,3-dimethylphenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 66817810
• Molecular Formula: C32H39FN4O5S
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.26
• IUPAC Name: 2-(4-fluoro-2,3-dimethylphenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1cc(C(=O)N2CCC(C)(O)CC2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1ccc(F)c(C)c1C)NC2=O
• InChI: InChI=1S/C32H39FN4O5S/c1-20-18-24(29(38)36-13-9-31(5,40)10-14-36)19-21(2)25(20)8-17-43(41,42)37-15-11-32(12-16-37)30(39)34-28(35-32)26-6-7-27(33)23(4)22(26)3/h6-8,17-19,40H,9-16H2,1-5H3,(H,34,35,39)/b17-8+
• InChIKey: CWZHYCICDQMYJW-CAOOACKPSA-N
• XLogP: 3.76
• TPSA: 119.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2,3-dimethylphenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 2-(4-fluoro-2,3-dimethylphenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66817810) is 2-(4-fluoro-2,3-dimethylphenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 2-(4-fluoro-2,3-dimethylphenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 2-(4-fluoro-2,3-dimethylphenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc(C(=O)N2CCC(C)(O)CC2)cc(C)c1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1ccc(F)c(C)c1C)NC2=O.

What is the InChIKey of 2-(4-fluoro-2,3-dimethylphenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is CWZHYCICDQMYJW-CAOOACKPSA-N. The full InChI is InChI=1S/C32H39FN4O5S/c1-20-18-24(29(38)36-13-9-31(5,40)10-14-36)19-21(2)25(20)8-17-43(41,42)37-15-11-32(12-16-37)30(39)34-28(35-32)26-6-7-27(33)23(4)22(26)3/h6-8,17-19,40H,9-16H2,1-5H3,(H,34,35,39)/b17-8+.

What are the key properties of 2-(4-fluoro-2,3-dimethylphenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

2-(4-fluoro-2,3-dimethylphenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 610.75 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluoro-2,3-dimethylphenyl)-8-[(E)-2-[4-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2,6-dimethylphenyl]ethenyl]sulfonyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66817810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).