N-[[3,5-dimethyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]methyl]acetamide

C27H38N4O4S — CID 66816017

About N-[[3,5-dimethyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]methyl]acetamide

N-[[3,5-dimethyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]methyl]acetamide (PubChem CID 66816017) has the molecular formula C27H38N4O4S and a molecular weight of 514.69 g/mol. Its IUPAC name is N-[[3,5-dimethyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3,5-dimethyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]methyl]acetamide
• PubChem CID: 66816017
• Molecular Formula: C27H38N4O4S
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.26
• IUPAC Name: N-[[3,5-dimethyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]methyl]acetamide
• SMILES: CC(=O)NCc1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(C2CCC(C)CC2)NC3=O)c(C)c1
• InChI: InChI=1S/C27H38N4O4S/c1-18-5-7-23(8-6-18)25-29-26(33)27(30-25)10-12-31(13-11-27)36(34,35)14-9-24-19(2)15-22(16-20(24)3)17-28-21(4)32/h9,14-16,18,23H,5-8,10-13,17H2,1-4H3,(H,28,32)(H,29,30,33)/b14-9+
• InChIKey: HLQVTWXROLLFNH-NTEUORMPSA-N
• XLogP: 3.43
• TPSA: 107.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dimethyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]methyl]acetamide?

The IUPAC name of N-[[3,5-dimethyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]methyl]acetamide (CID 66816017) is N-[[3,5-dimethyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]methyl]acetamide.

What is the SMILES notation for N-[[3,5-dimethyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]methyl]acetamide?

The canonical SMILES for N-[[3,5-dimethyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]methyl]acetamide is CC(=O)NCc1cc(C)c(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(C2CCC(C)CC2)NC3=O)c(C)c1.

What is the InChIKey of N-[[3,5-dimethyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]methyl]acetamide?

The InChIKey is HLQVTWXROLLFNH-NTEUORMPSA-N. The full InChI is InChI=1S/C27H38N4O4S/c1-18-5-7-23(8-6-18)25-29-26(33)27(30-25)10-12-31(13-11-27)36(34,35)14-9-24-19(2)15-22(16-20(24)3)17-28-21(4)32/h9,14-16,18,23H,5-8,10-13,17H2,1-4H3,(H,28,32)(H,29,30,33)/b14-9+.

What are the key properties of N-[[3,5-dimethyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]methyl]acetamide?

N-[[3,5-dimethyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]methyl]acetamide has a molecular weight of 514.69 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-dimethyl-4-[(E)-2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 66816017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).