2-[8-(4-fluorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide

C26H33FN4O4S — CID 4132621

About 2-[8-(4-fluorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide

2-[8-(4-fluorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide (PubChem CID 4132621) has the molecular formula C26H33FN4O4S and a molecular weight of 516.64 g/mol. Its IUPAC name is 2-[8-(4-fluorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(4-fluorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide
• PubChem CID: 4132621
• Molecular Formula: C26H33FN4O4S
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.22
• IUPAC Name: 2-[8-(4-fluorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide
• SMILES: CCC(C)CNC(=O)CN1CN(c2ccccc2)C2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O
• InChI: InChI=1S/C26H33FN4O4S/c1-3-20(2)17-28-24(32)18-29-19-31(22-7-5-4-6-8-22)26(25(29)33)13-15-30(16-14-26)36(34,35)23-11-9-21(27)10-12-23/h4-12,20H,3,13-19H2,1-2H3,(H,28,32)
• InChIKey: XIMAUHUVVDLMHW-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-fluorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide?

The IUPAC name of 2-[8-(4-fluorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide (CID 4132621) is 2-[8-(4-fluorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide.

What is the SMILES notation for 2-[8-(4-fluorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide?

The canonical SMILES for 2-[8-(4-fluorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide is CCC(C)CNC(=O)CN1CN(c2ccccc2)C2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1=O.

What is the InChIKey of 2-[8-(4-fluorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide?

The InChIKey is XIMAUHUVVDLMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O4S/c1-3-20(2)17-28-24(32)18-29-19-31(22-7-5-4-6-8-22)26(25(29)33)13-15-30(16-14-26)36(34,35)23-11-9-21(27)10-12-23/h4-12,20H,3,13-19H2,1-2H3,(H,28,32).

What are the key properties of 2-[8-(4-fluorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide?

2-[8-(4-fluorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide has a molecular weight of 516.64 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-fluorophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide is sourced from PubChem (CID 4132621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).