3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfonamide

C23H23F3N4O5S2 — CID 66816375

About 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfonamide

3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfonamide (PubChem CID 66816375) has the molecular formula C23H23F3N4O5S2 and a molecular weight of 556.59 g/mol. Its IUPAC name is 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfonamide
• PubChem CID: 66816375
• Molecular Formula: C23H23F3N4O5S2
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.11
• IUPAC Name: 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfonamide
• SMILES: Cc1cc(S(N)(=O)=O)ccc1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C23H23F3N4O5S2/c1-15-13-19(37(27,34)35)6-5-16(15)7-12-36(32,33)30-10-8-22(9-11-30)21(31)28-20(29-22)17-3-2-4-18(14-17)23(24,25)26/h2-7,12-14H,8-11H2,1H3,(H2,27,34,35)(H,28,29,31)
• InChIKey: JQKISISISCMGRC-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 139.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfonamide?

The IUPAC name of 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfonamide (CID 66816375) is 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfonamide.

What is the SMILES notation for 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfonamide?

The canonical SMILES for 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfonamide is Cc1cc(S(N)(=O)=O)ccc1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O.

What is the InChIKey of 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfonamide?

The InChIKey is JQKISISISCMGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O5S2/c1-15-13-19(37(27,34)35)6-5-16(15)7-12-36(32,33)30-10-8-22(9-11-30)21(31)28-20(29-22)17-3-2-4-18(14-17)23(24,25)26/h2-7,12-14H,8-11H2,1H3,(H2,27,34,35)(H,28,29,31).

What are the key properties of 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfonamide?

3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfonamide has a molecular weight of 556.59 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzenesulfonamide is sourced from PubChem (CID 66816375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).