4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-methyl-N-(4-oxopentyl)benzenesulfonamide

C27H40N4O6S2 — CID 157206745

About 4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-methyl-N-(4-oxopentyl)benzenesulfonamide

4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-methyl-N-(4-oxopentyl)benzenesulfonamide (PubChem CID 157206745) has the molecular formula C27H40N4O6S2 and a molecular weight of 580.77 g/mol. Its IUPAC name is 4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-methyl-N-(4-oxopentyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-methyl-N-(4-oxopentyl)benzenesulfonamide
• PubChem CID: 157206745
• Molecular Formula: C27H40N4O6S2
• Molecular Weight: 580.77 g/mol
• Exact Mass: 580.24
• IUPAC Name: 4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-methyl-N-(4-oxopentyl)benzenesulfonamide
• SMILES: CC(=O)CCCNS(=O)(=O)c1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCCCC2)NC3=O)c(C)c1
• InChI: InChI=1S/C27H40N4O6S2/c1-20-19-24(39(36,37)28-15-6-7-21(2)32)11-10-22(20)12-18-38(34,35)31-16-13-27(14-17-31)26(33)29-25(30-27)23-8-4-3-5-9-23/h10-11,19,23,28H,3-9,12-18H2,1-2H3,(H,29,30,33)
• InChIKey: ARLDZGZKQNVIQC-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 142.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.77
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-methyl-N-(4-oxopentyl)benzenesulfonamide?

The IUPAC name of 4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-methyl-N-(4-oxopentyl)benzenesulfonamide (CID 157206745) is 4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-methyl-N-(4-oxopentyl)benzenesulfonamide.

What is the SMILES notation for 4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-methyl-N-(4-oxopentyl)benzenesulfonamide?

The canonical SMILES for 4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-methyl-N-(4-oxopentyl)benzenesulfonamide is CC(=O)CCCNS(=O)(=O)c1ccc(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCCCC2)NC3=O)c(C)c1.

What is the InChIKey of 4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-methyl-N-(4-oxopentyl)benzenesulfonamide?

The InChIKey is ARLDZGZKQNVIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O6S2/c1-20-19-24(39(36,37)28-15-6-7-21(2)32)11-10-22(20)12-18-38(34,35)31-16-13-27(14-17-31)26(33)29-25(30-27)23-8-4-3-5-9-23/h10-11,19,23,28H,3-9,12-18H2,1-2H3,(H,29,30,33).

What are the key properties of 4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-methyl-N-(4-oxopentyl)benzenesulfonamide?

4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-methyl-N-(4-oxopentyl)benzenesulfonamide has a molecular weight of 580.77 g/mol, XLogP of 2.46, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2-cyclohexyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)sulfonyl]ethyl]-3-methyl-N-(4-oxopentyl)benzenesulfonamide is sourced from PubChem (CID 157206745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).