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

C25H25BrN2O6S — CID 67414701

IUPAC4-bromo-2-(2-methylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid
SMILESCc1ccccc1C1CC(Br)(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CCN1C(=O)O
InChIInChI=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)
InChIKeyNOQPDQTXSQPUEQ-UHFFFAOYSA-N
MW561.45 g/mol
LogP4.53
Rot. Bonds5

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 Name4-bromo-2-(2-methylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid
PubChem CID67414701
Molecular FormulaC25H25BrN2O6S
Molecular Weight561.45 g/mol
Exact Mass560.06
IUPAC Name4-bromo-2-(2-methylphenyl)-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid
SMILESCc1ccccc1C1CC(Br)(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CCN1C(=O)O
InChIInChI=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)
InChIKeyNOQPDQTXSQPUEQ-UHFFFAOYSA-N
XLogP4.53
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).