1-(4-methylsulfonylbenzoyl)-4-phenylpiperidine-4-carboxylic acid

C20H21NO5S — CID 9267686

IUPAC1-(4-methylsulfonylbenzoyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H21NO5S/c1-27(25,26)17-9-7-15(8-10-17)18(22)21-13-11-20(12-14-21,19(23)24)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,23,24)
InChIKeyMTZUXIVKDXNYIS-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.35
Rot. Bonds4

About 1-(4-methylsulfonylbenzoyl)-4-phenylpiperidine-4-carboxylic acid

1-(4-methylsulfonylbenzoyl)-4-phenylpiperidine-4-carboxylic acid (PubChem CID 9267686) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-(4-methylsulfonylbenzoyl)-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylsulfonylbenzoyl)-4-phenylpiperidine-4-carboxylic acid
PubChem CID9267686
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name1-(4-methylsulfonylbenzoyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H21NO5S/c1-27(25,26)17-9-7-15(8-10-17)18(22)21-13-11-20(12-14-21,19(23)24)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,23,24)
InChIKeyMTZUXIVKDXNYIS-UHFFFAOYSA-N
XLogP2.35
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylbenzoyl)-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(4-methylsulfonylbenzoyl)-4-phenylpiperidine-4-carboxylic acid (CID 9267686) is 1-(4-methylsulfonylbenzoyl)-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-methylsulfonylbenzoyl)-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-methylsulfonylbenzoyl)-4-phenylpiperidine-4-carboxylic acid is CS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-methylsulfonylbenzoyl)-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is MTZUXIVKDXNYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-27(25,26)17-9-7-15(8-10-17)18(22)21-13-11-20(12-14-21,19(23)24)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,23,24).
What are the key properties of 1-(4-methylsulfonylbenzoyl)-4-phenylpiperidine-4-carboxylic acid?
1-(4-methylsulfonylbenzoyl)-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 387.46 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylbenzoyl)-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 9267686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).