4-bromo-2-(2-methylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid

C25H25BrN2O6S — CID 67414701

About 4-bromo-2-(2-methylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid

4-bromo-2-(2-methylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid (PubChem CID 67414701) has the molecular formula C25H25BrN2O6S and a molecular weight of 561.45 g/mol. Its IUPAC name is 4-bromo-2-(2-methylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-bromo-2-(2-methylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid
• PubChem CID: 67414701
• Molecular Formula: C25H25BrN2O6S
• Molecular Weight: 561.45 g/mol
• Exact Mass: 560.06
• IUPAC Name: 4-bromo-2-(2-methylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid
• SMILES: Cc1ccccc1C1CC(Br)(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CCN1C(=O)O
• InChI: InChI=1S/C25H25BrN2O6S/c1-17-5-3-4-6-21(17)22-16-25(26,12-14-28(22)24(30)31)34-19-11-13-27(23(29)15-19)18-7-9-20(10-8-18)35(2,32)33/h3-11,13,15,22H,12,14,16H2,1-2H3,(H,30,31)
• InChIKey: NOQPDQTXSQPUEQ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 105.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.45
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid?

The IUPAC name of 4-bromo-2-(2-methylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid (CID 67414701) is 4-bromo-2-(2-methylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-bromo-2-(2-methylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid?

The canonical SMILES for 4-bromo-2-(2-methylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid is Cc1ccccc1C1CC(Br)(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CCN1C(=O)O.

What is the InChIKey of 4-bromo-2-(2-methylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid?

The InChIKey is NOQPDQTXSQPUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O6S/c1-17-5-3-4-6-21(17)22-16-25(26,12-14-28(22)24(30)31)34-19-11-13-27(23(29)15-19)18-7-9-20(10-8-18)35(2,32)33/h3-11,13,15,22H,12,14,16H2,1-2H3,(H,30,31).

What are the key properties of 4-bromo-2-(2-methylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid?

4-bromo-2-(2-methylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid has a molecular weight of 561.45 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-(2-methylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 67414701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).