8-[(E)-2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C28H39F3N4O3S — CID 66816261

IUPAC8-[(E)-2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCNCc1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(C2CCC(CCC(F)(F)F)CC2)NC3=O)c(C)c1
InChIInChI=1S/C28H39F3N4O3S/c1-19-16-22(18-32-3)17-20(2)24(19)9-15-39(37,38)35-13-11-27(12-14-35)26(36)33-25(34-27)23-6-4-21(5-7-23)8-10-28(29,30)31/h9,15-17,21,23,32H,4-8,10-14,18H2,1-3H3,(H,33,34,36)/b15-9+
InChIKeyHIMHDOGLCYYYTK-OQLLNIDSSA-N
MW568.71 g/mol
LogP4.84
Rot. Bonds8

About 8-[(E)-2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[(E)-2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66816261) has the molecular formula C28H39F3N4O3S and a molecular weight of 568.71 g/mol. Its IUPAC name is 8-[(E)-2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[(E)-2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66816261
Molecular FormulaC28H39F3N4O3S
Molecular Weight568.71 g/mol
Exact Mass568.27
IUPAC Name8-[(E)-2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCNCc1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(C2CCC(CCC(F)(F)F)CC2)NC3=O)c(C)c1
InChIInChI=1S/C28H39F3N4O3S/c1-19-16-22(18-32-3)17-20(2)24(19)9-15-39(37,38)35-13-11-27(12-14-35)26(36)33-25(34-27)23-6-4-21(5-7-23)8-10-28(29,30)31/h9,15-17,21,23,32H,4-8,10-14,18H2,1-3H3,(H,33,34,36)/b15-9+
InChIKeyHIMHDOGLCYYYTK-OQLLNIDSSA-N
XLogP4.84
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.71
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-[(E)-2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[(E)-2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66816261) is 8-[(E)-2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[(E)-2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[(E)-2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CNCc1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(C2CCC(CCC(F)(F)F)CC2)NC3=O)c(C)c1.
What is the InChIKey of 8-[(E)-2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is HIMHDOGLCYYYTK-OQLLNIDSSA-N. The full InChI is InChI=1S/C28H39F3N4O3S/c1-19-16-22(18-32-3)17-20(2)24(19)9-15-39(37,38)35-13-11-27(12-14-35)26(36)33-25(34-27)23-6-4-21(5-7-23)8-10-28(29,30)31/h9,15-17,21,23,32H,4-8,10-14,18H2,1-3H3,(H,33,34,36)/b15-9+.
What are the key properties of 8-[(E)-2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[(E)-2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 568.71 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-[2,6-dimethyl-4-(methylaminomethyl)phenyl]ethenyl]sulfonyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66816261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).