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

C29H32N4O4S — CID 4028217

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

N-benzyl-2-[8-(4-methylphenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 4028217) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-benzyl-2-[8-(4-methylphenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[8-(4-methylphenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• PubChem CID: 4028217
• Molecular Formula: C29H32N4O4S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.21
• IUPAC Name: N-benzyl-2-[8-(4-methylphenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCc2ccccc2)CN3c2ccccc2)cc1
• InChI: InChI=1S/C29H32N4O4S/c1-23-12-14-26(15-13-23)38(36,37)32-18-16-29(17-19-32)28(35)31(22-33(29)25-10-6-3-7-11-25)21-27(34)30-20-24-8-4-2-5-9-24/h2-15H,16-22H2,1H3,(H,30,34)
• InChIKey: BEOIFHMJHQNNKT-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-benzyl-2-[8-(4-methylphenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (CID 4028217) is N-benzyl-2-[8-(4-methylphenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

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

The canonical SMILES for N-benzyl-2-[8-(4-methylphenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is Cc1ccc(S(=O)(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCc2ccccc2)CN3c2ccccc2)cc1.

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

The InChIKey is BEOIFHMJHQNNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-23-12-14-26(15-13-23)38(36,37)32-18-16-29(17-19-32)28(35)31(22-33(29)25-10-6-3-7-11-25)21-27(34)30-20-24-8-4-2-5-9-24/h2-15H,16-22H2,1H3,(H,30,34).

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

N-benzyl-2-[8-(4-methylphenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 532.67 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[8-(4-methylphenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 4028217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).