3-bromo-2-methylphenol;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-[(E)-2-(3-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C46H45BrF6N6O10S2 — CID 160760522

About 3-bromo-2-methylphenol;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-[(E)-2-(3-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

3-bromo-2-methylphenol;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-[(E)-2-(3-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 160760522) has the molecular formula C46H45BrF6N6O10S2 and a molecular weight of 1099.92 g/mol. Its IUPAC name is 3-bromo-2-methylphenol;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-[(E)-2-(3-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 3-bromo-2-methylphenol;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-[(E)-2-(3-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 160760522
• Molecular Formula: C46H45BrF6N6O10S2
• Molecular Weight: 1099.92 g/mol
• Exact Mass: 1098.17
• IUPAC Name: 3-bromo-2-methylphenol;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-[(E)-2-(3-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.Cc1c(O)cccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.Cc1c(O)cccc1Br
• InChI: InChI=1S/C23H22F3N3O5S.C16H16F3N3O4S.C7H7BrO/c1-15-16(4-3-7-19(15)30)8-13-35(32,33)29-11-9-22(10-12-29)21(31)27-20(28-22)17-5-2-6-18(14-17)34-23(24,25)26;1-2-27(24,25)22-8-6-15(7-9-22)14(23)20-13(21-15)11-4-3-5-12(10-11)26-16(17,18)19;1-5-6(8)3-2-4-7(5)9/h2-8,13-14,30H,9-12H2,1H3,(H,27,28,31);2-5,10H,1,6-9H2,(H,20,21,23);2-4,9H,1H3/b13-8+
• InChIKey: RXZTWLLOKNQZBA-LIYVDSPJSA-N
• XLogP: 7.54
• TPSA: 216.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.92
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylphenol;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-[(E)-2-(3-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 3-bromo-2-methylphenol;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-[(E)-2-(3-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 160760522) is 3-bromo-2-methylphenol;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-[(E)-2-(3-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 3-bromo-2-methylphenol;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-[(E)-2-(3-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 3-bromo-2-methylphenol;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-[(E)-2-(3-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is C=CS(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.Cc1c(O)cccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.Cc1c(O)cccc1Br.

What is the InChIKey of 3-bromo-2-methylphenol;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-[(E)-2-(3-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is RXZTWLLOKNQZBA-LIYVDSPJSA-N. The full InChI is InChI=1S/C23H22F3N3O5S.C16H16F3N3O4S.C7H7BrO/c1-15-16(4-3-7-19(15)30)8-13-35(32,33)29-11-9-22(10-12-29)21(31)27-20(28-22)17-5-2-6-18(14-17)34-23(24,25)26;1-2-27(24,25)22-8-6-15(7-9-22)14(23)20-13(21-15)11-4-3-5-12(10-11)26-16(17,18)19;1-5-6(8)3-2-4-7(5)9/h2-8,13-14,30H,9-12H2,1H3,(H,27,28,31);2-5,10H,1,6-9H2,(H,20,21,23);2-4,9H,1H3/b13-8+;;.

What are the key properties of 3-bromo-2-methylphenol;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-[(E)-2-(3-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

3-bromo-2-methylphenol;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-[(E)-2-(3-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 1099.92 g/mol, XLogP of 7.54, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-methylphenol;8-ethenylsulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;8-[(E)-2-(3-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 160760522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).