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

C31H36N4O6S — CID 5017235

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

N-[2-(2-methoxyphenyl)ethyl]-2-[8-(4-methoxyphenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 5017235) has the molecular formula C31H36N4O6S and a molecular weight of 592.72 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)ethyl]-2-[8-(4-methoxyphenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(2-methoxyphenyl)ethyl]-2-[8-(4-methoxyphenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• PubChem CID: 5017235
• Molecular Formula: C31H36N4O6S
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.24
• IUPAC Name: N-[2-(2-methoxyphenyl)ethyl]-2-[8-(4-methoxyphenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• SMILES: COc1ccc(S(=O)(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCc2ccccc2OC)CN3c2ccccc2)cc1
• InChI: InChI=1S/C31H36N4O6S/c1-40-26-12-14-27(15-13-26)42(38,39)34-20-17-31(18-21-34)30(37)33(23-35(31)25-9-4-3-5-10-25)22-29(36)32-19-16-24-8-6-7-11-28(24)41-2/h3-15H,16-23H2,1-2H3,(H,32,36)
• InChIKey: XVQUIESKEXDSKV-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-2-[8-(4-methoxyphenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (CID 5017235) is N-[2-(2-methoxyphenyl)ethyl]-2-[8-(4-methoxyphenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

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

The canonical SMILES for N-[2-(2-methoxyphenyl)ethyl]-2-[8-(4-methoxyphenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is COc1ccc(S(=O)(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCc2ccccc2OC)CN3c2ccccc2)cc1.

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

The InChIKey is XVQUIESKEXDSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6S/c1-40-26-12-14-27(15-13-26)42(38,39)34-20-17-31(18-21-34)30(37)33(23-35(31)25-9-4-3-5-10-25)22-29(36)32-19-16-24-8-6-7-11-28(24)41-2/h3-15H,16-23H2,1-2H3,(H,32,36).

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

N-[2-(2-methoxyphenyl)ethyl]-2-[8-(4-methoxyphenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 592.72 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-methoxyphenyl)ethyl]-2-[8-(4-methoxyphenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 5017235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).