N-[2,6-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylacetamide

C27H40N4O4S — CID 66817789

About N-[2,6-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylacetamide

N-[2,6-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylacetamide (PubChem CID 66817789) has the molecular formula C27H40N4O4S and a molecular weight of 516.71 g/mol. Its IUPAC name is N-[2,6-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[2,6-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylacetamide
• PubChem CID: 66817789
• Molecular Formula: C27H40N4O4S
• Molecular Weight: 516.71 g/mol
• Exact Mass: 516.28
• IUPAC Name: N-[2,6-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylacetamide
• SMILES: CC(=O)N(C)c1c(C)cc(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCC(C)CC2)NC3=O)cc1C
• InChI: InChI=1S/C27H40N4O4S/c1-18-6-8-23(9-7-18)25-28-26(33)27(29-25)11-13-31(14-12-27)36(34,35)15-10-22-16-19(2)24(20(3)17-22)30(5)21(4)32/h16-18,23H,6-15H2,1-5H3,(H,28,29,33)
• InChIKey: GSDONWBNWSLSNI-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 99.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.71
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylacetamide?

The IUPAC name of N-[2,6-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylacetamide (CID 66817789) is N-[2,6-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylacetamide.

What is the SMILES notation for N-[2,6-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylacetamide?

The canonical SMILES for N-[2,6-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylacetamide is CC(=O)N(C)c1c(C)cc(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCC(C)CC2)NC3=O)cc1C.

What is the InChIKey of N-[2,6-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylacetamide?

The InChIKey is GSDONWBNWSLSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O4S/c1-18-6-8-23(9-7-18)25-28-26(33)27(29-25)11-13-31(14-12-27)36(34,35)15-10-22-16-19(2)24(20(3)17-22)30(5)21(4)32/h16-18,23H,6-15H2,1-5H3,(H,28,29,33).

What are the key properties of N-[2,6-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylacetamide?

N-[2,6-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylacetamide has a molecular weight of 516.71 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylacetamide is sourced from PubChem (CID 66817789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).