1-[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1,3-diazinane-2,4-dione

C28H37N5O5S — CID 66815997

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

1-[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 66815997) has the molecular formula C28H37N5O5S and a molecular weight of 555.70 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 66815997
• Molecular Formula: C28H37N5O5S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.25
• IUPAC Name: 1-[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1,3-diazinane-2,4-dione
• SMILES: Cc1cc(N2CCC(=O)NC2=O)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O
• InChI: InChI=1S/C28H37N5O5S/c1-18-4-6-21(7-5-18)25-30-26(35)28(31-25)10-13-32(14-11-28)39(37,38)15-9-23-19(2)16-22(17-20(23)3)33-12-8-24(34)29-27(33)36/h9,15-18,21H,4-8,10-14H2,1-3H3,(H,29,34,36)(H,30,31,35)
• InChIKey: PWGSJRUAXILCHZ-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 128.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1,3-diazinane-2,4-dione (CID 66815997) is 1-[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1,3-diazinane-2,4-dione.

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

The canonical SMILES for 1-[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1,3-diazinane-2,4-dione is Cc1cc(N2CCC(=O)NC2=O)cc(C)c1C=CS(=O)(=O)N1CCC2(CC1)N=C(C1CCC(C)CC1)NC2=O.

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

The InChIKey is PWGSJRUAXILCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O5S/c1-18-4-6-21(7-5-18)25-30-26(35)28(31-25)10-13-32(14-11-28)39(37,38)15-9-23-19(2)16-22(17-20(23)3)33-12-8-24(34)29-27(33)36/h9,15-18,21H,4-8,10-14H2,1-3H3,(H,29,34,36)(H,30,31,35).

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

1-[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 555.70 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-dimethyl-4-[2-[[2-(4-methylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 66815997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).