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

C29H28F3N5O5S2 — CID 66816634

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

3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 66816634) has the molecular formula C29H28F3N5O5S2 and a molecular weight of 647.70 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]-N-(pyridin-3-ylmethyl)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]-N-(pyridin-3-ylmethyl)benzenesulfonamide
• PubChem CID: 66816634
• Molecular Formula: C29H28F3N5O5S2
• Molecular Weight: 647.70 g/mol
• Exact Mass: 647.15
• 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]-N-(pyridin-3-ylmethyl)benzenesulfonamide
• SMILES: Cc1cc(S(=O)(=O)NCc2cccnc2)ccc1C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C29H28F3N5O5S2/c1-20-16-25(44(41,42)34-19-21-4-3-12-33-18-21)8-7-22(20)9-15-43(39,40)37-13-10-28(11-14-37)27(38)35-26(36-28)23-5-2-6-24(17-23)29(30,31)32/h2-9,12,15-18,34H,10-11,13-14,19H2,1H3,(H,35,36,38)
• InChIKey: ZKJXOHPLNOVSEI-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 137.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.70
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-N-(pyridin-3-ylmethyl)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]-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 66816634) is 3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-N-(pyridin-3-ylmethyl)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]-N-(pyridin-3-ylmethyl)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]-N-(pyridin-3-ylmethyl)benzenesulfonamide is Cc1cc(S(=O)(=O)NCc2cccnc2)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]-N-(pyridin-3-ylmethyl)benzenesulfonamide?

The InChIKey is ZKJXOHPLNOVSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O5S2/c1-20-16-25(44(41,42)34-19-21-4-3-12-33-18-21)8-7-22(20)9-15-43(39,40)37-13-10-28(11-14-37)27(38)35-26(36-28)23-5-2-6-24(17-23)29(30,31)32/h2-9,12,15-18,34H,10-11,13-14,19H2,1H3,(H,35,36,38).

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]-N-(pyridin-3-ylmethyl)benzenesulfonamide?

3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 647.70 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 66816634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).