8-[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C26H35N3O5S — CID 159401710

About 8-[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 159401710) has the molecular formula C26H35N3O5S and a molecular weight of 501.65 g/mol. Its IUPAC name is 8-[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

• Compound Name: 8-[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• PubChem CID: 159401710
• Molecular Formula: C26H35N3O5S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.23
• IUPAC Name: 8-[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• SMILES: Cc1cc2c(c(C)c1CCS(=O)(=O)N1CCC3(CC1)N=C(C1CCC(C)CC1)NC3=O)OC(=O)C2
• InChI: InChI=1S/C26H35N3O5S/c1-16-4-6-19(7-5-16)24-27-25(31)26(28-24)9-11-29(12-10-26)35(32,33)13-8-21-17(2)14-20-15-22(30)34-23(20)18(21)3/h14,16,19H,4-13,15H2,1-3H3,(H,27,28,31)
• InChIKey: KZTKZPDDBHXOCZ-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 105.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The IUPAC name of 8-[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 159401710) is 8-[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

What is the SMILES notation for 8-[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The canonical SMILES for 8-[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cc2c(c(C)c1CCS(=O)(=O)N1CCC3(CC1)N=C(C1CCC(C)CC1)NC3=O)OC(=O)C2.

What is the InChIKey of 8-[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

The InChIKey is KZTKZPDDBHXOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5S/c1-16-4-6-19(7-5-16)24-27-25(31)26(28-24)9-11-29(12-10-26)35(32,33)13-8-21-17(2)14-20-15-22(30)34-23(20)18(21)3/h14,16,19H,4-13,15H2,1-3H3,(H,27,28,31).

What are the key properties of 8-[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?

8-[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 501.65 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(5,7-dimethyl-2-oxo-3H-1-benzofuran-6-yl)ethylsulfonyl]-2-(4-methylcyclohexyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 159401710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).