N-[4-[(E)-1-fluoro-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]-N-methylacetamide

C26H35FN4O4S — CID 66816138

IUPACN-[4-[(E)-1-fluoro-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(/C(F)=C\S(=O)(=O)N2CCC3(CC2)N=C(C2CCC(C)CC2)NC3=O)c(C)c1
InChIInChI=1S/C26H35FN4O4S/c1-17-5-7-20(8-6-17)24-28-25(33)26(29-24)11-13-31(14-12-26)36(34,35)16-23(27)22-10-9-21(15-18(22)2)30(4)19(3)32/h9-10,15-17,20H,5-8,11-14H2,1-4H3,(H,28,29,33)/b23-16+
InChIKeyXAKZIUOIFLLFSZ-XQNSMLJCSA-N
MW518.66 g/mol
LogP3.76
Rot. Bonds5

About N-[4-[(E)-1-fluoro-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]-N-methylacetamide

N-[4-[(E)-1-fluoro-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]-N-methylacetamide (PubChem CID 66816138) has the molecular formula C26H35FN4O4S and a molecular weight of 518.66 g/mol. Its IUPAC name is N-[4-[(E)-1-fluoro-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[(E)-1-fluoro-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]-N-methylacetamide
PubChem CID66816138
Molecular FormulaC26H35FN4O4S
Molecular Weight518.66 g/mol
Exact Mass518.24
IUPAC NameN-[4-[(E)-1-fluoro-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(/C(F)=C\S(=O)(=O)N2CCC3(CC2)N=C(C2CCC(C)CC2)NC3=O)c(C)c1
InChIInChI=1S/C26H35FN4O4S/c1-17-5-7-20(8-6-17)24-28-25(33)26(29-24)11-13-31(14-12-26)36(34,35)16-23(27)22-10-9-21(15-18(22)2)30(4)19(3)32/h9-10,15-17,20H,5-8,11-14H2,1-4H3,(H,28,29,33)/b23-16+
InChIKeyXAKZIUOIFLLFSZ-XQNSMLJCSA-N
XLogP3.76
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[(E)-1-fluoro-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-1-fluoro-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]-N-methylacetamide?
The IUPAC name of N-[4-[(E)-1-fluoro-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]-N-methylacetamide (CID 66816138) is N-[4-[(E)-1-fluoro-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[(E)-1-fluoro-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]-N-methylacetamide?
The canonical SMILES for N-[4-[(E)-1-fluoro-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]-N-methylacetamide is CC(=O)N(C)c1ccc(/C(F)=C\S(=O)(=O)N2CCC3(CC2)N=C(C2CCC(C)CC2)NC3=O)c(C)c1.
What is the InChIKey of N-[4-[(E)-1-fluoro-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]-N-methylacetamide?
The InChIKey is XAKZIUOIFLLFSZ-XQNSMLJCSA-N. The full InChI is InChI=1S/C26H35FN4O4S/c1-17-5-7-20(8-6-17)24-28-25(33)26(29-24)11-13-31(14-12-26)36(34,35)16-23(27)22-10-9-21(15-18(22)2)30(4)19(3)32/h9-10,15-17,20H,5-8,11-14H2,1-4H3,(H,28,29,33)/b23-16+.
What are the key properties of N-[4-[(E)-1-fluoro-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]-N-methylacetamide?
N-[4-[(E)-1-fluoro-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]-N-methylacetamide has a molecular weight of 518.66 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-1-fluoro-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3-methylphenyl]-N-methylacetamide is sourced from PubChem (CID 66816138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).