8-[2-[5-(3,4-dihydroxybutoxy)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C27H32F3N3O7S — CID 66815924

About 8-[2-[5-(3,4-dihydroxybutoxy)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[2-[5-(3,4-dihydroxybutoxy)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66815924) has the molecular formula C27H32F3N3O7S and a molecular weight of 599.63 g/mol. Its IUPAC name is 8-[2-[5-(3,4-dihydroxybutoxy)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 8-[2-[5-(3,4-dihydroxybutoxy)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 66815924
• Molecular Formula: C27H32F3N3O7S
• Molecular Weight: 599.63 g/mol
• Exact Mass: 599.19
• IUPAC Name: 8-[2-[5-(3,4-dihydroxybutoxy)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1ccc(OCCC(O)CO)cc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O
• InChI: InChI=1S/C27H32F3N3O7S/c1-18-5-6-22(39-13-7-21(35)17-34)15-19(18)8-14-41(37,38)33-11-9-26(10-12-33)25(36)31-24(32-26)20-3-2-4-23(16-20)40-27(28,29)30/h2-6,15-16,21,34-35H,7-14,17H2,1H3,(H,31,32,36)
• InChIKey: ZQQVIKFRCFWWSS-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 137.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[2-[5-(3,4-dihydroxybutoxy)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 8-[2-[5-(3,4-dihydroxybutoxy)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66815924) is 8-[2-[5-(3,4-dihydroxybutoxy)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 8-[2-[5-(3,4-dihydroxybutoxy)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 8-[2-[5-(3,4-dihydroxybutoxy)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1ccc(OCCC(O)CO)cc1CCS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.

What is the InChIKey of 8-[2-[5-(3,4-dihydroxybutoxy)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is ZQQVIKFRCFWWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O7S/c1-18-5-6-22(39-13-7-21(35)17-34)15-19(18)8-14-41(37,38)33-11-9-26(10-12-33)25(36)31-24(32-26)20-3-2-4-23(16-20)40-27(28,29)30/h2-6,15-16,21,34-35H,7-14,17H2,1H3,(H,31,32,36).

What are the key properties of 8-[2-[5-(3,4-dihydroxybutoxy)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

8-[2-[5-(3,4-dihydroxybutoxy)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 599.63 g/mol, XLogP of 2.30, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[5-(3,4-dihydroxybutoxy)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66815924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).