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

C31H35N5O5S — CID 4133972

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

2-[8-(4-acetamidophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 4133972) has the molecular formula C31H35N5O5S and a molecular weight of 589.72 g/mol. Its IUPAC name is 2-[8-(4-acetamidophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(4-acetamidophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 4133972
• Molecular Formula: C31H35N5O5S
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.24
• IUPAC Name: 2-[8-(4-acetamidophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CC2)C(=O)N(CC(=O)Nc2ccc(C)c(C)c2)CN3c2ccccc2)cc1
• InChI: InChI=1S/C31H35N5O5S/c1-22-9-10-26(19-23(22)2)33-29(38)20-34-21-36(27-7-5-4-6-8-27)31(30(34)39)15-17-35(18-16-31)42(40,41)28-13-11-25(12-14-28)32-24(3)37/h4-14,19H,15-18,20-21H2,1-3H3,(H,32,37)(H,33,38)
• InChIKey: ARJKYENDWIYFKB-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 119.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[8-(4-acetamidophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide (CID 4133972) is 2-[8-(4-acetamidophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[8-(4-acetamidophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CC2)C(=O)N(CC(=O)Nc2ccc(C)c(C)c2)CN3c2ccccc2)cc1.

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

The InChIKey is ARJKYENDWIYFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5S/c1-22-9-10-26(19-23(22)2)33-29(38)20-34-21-36(27-7-5-4-6-8-27)31(30(34)39)15-17-35(18-16-31)42(40,41)28-13-11-25(12-14-28)32-24(3)37/h4-14,19H,15-18,20-21H2,1-3H3,(H,32,37)(H,33,38).

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

2-[8-(4-acetamidophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 589.72 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-acetamidophenyl)sulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 4133972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).