2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]-2-oxoacetamide

C29H32BrN3O5S — CID 166352475

About 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]-2-oxoacetamide

2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]-2-oxoacetamide (PubChem CID 166352475) has the molecular formula C29H32BrN3O5S and a molecular weight of 614.56 g/mol. Its IUPAC name is 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]-2-oxoacetamide
• PubChem CID: 166352475
• Molecular Formula: C29H32BrN3O5S
• Molecular Weight: 614.56 g/mol
• Exact Mass: 613.12
• IUPAC Name: 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]-2-oxoacetamide
• SMILES: CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)C(=O)N2CCC(c3ccc(Br)c(C)c3)CC2)c1
• InChI: InChI=1S/C29H32BrN3O5S/c1-4-33(23-8-6-5-7-9-23)39(36,37)24-11-13-27(38-3)26(19-24)31-28(34)29(35)32-16-14-21(15-17-32)22-10-12-25(30)20(2)18-22/h5-13,18-19,21H,4,14-17H2,1-3H3,(H,31,34)
• InChIKey: GZUJCRRQZPLEBY-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.56
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]-2-oxoacetamide?

The IUPAC name of 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]-2-oxoacetamide (CID 166352475) is 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]-2-oxoacetamide.

What is the SMILES notation for 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]-2-oxoacetamide?

The canonical SMILES for 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]-2-oxoacetamide is CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)C(=O)N2CCC(c3ccc(Br)c(C)c3)CC2)c1.

What is the InChIKey of 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]-2-oxoacetamide?

The InChIKey is GZUJCRRQZPLEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN3O5S/c1-4-33(23-8-6-5-7-9-23)39(36,37)24-11-13-27(38-3)26(19-24)31-28(34)29(35)32-16-14-21(15-17-32)22-10-12-25(30)20(2)18-22/h5-13,18-19,21H,4,14-17H2,1-3H3,(H,31,34).

What are the key properties of 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]-2-oxoacetamide?

2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]-2-oxoacetamide has a molecular weight of 614.56 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-bromo-3-methylphenyl)piperidin-1-yl]-N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]-2-oxoacetamide is sourced from PubChem (CID 166352475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).