1-[4-(3-phenylphenyl)phenyl]sulfonylpiperidine-3-carboxylic acid

C24H23NO4S — CID 71449918

IUPAC1-[4-(3-phenylphenyl)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2ccc(-c3cccc(-c4ccccc4)c3)cc2)C1
InChIInChI=1S/C24H23NO4S/c26-24(27)22-10-5-15-25(17-22)30(28,29)23-13-11-19(12-14-23)21-9-4-8-20(16-21)18-6-2-1-3-7-18/h1-4,6-9,11-14,16,22H,5,10,15,17H2,(H,26,27)
InChIKeyKETPPLLAPQURIV-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.51
Rot. Bonds5

About 1-[4-(3-phenylphenyl)phenyl]sulfonylpiperidine-3-carboxylic acid

1-[4-(3-phenylphenyl)phenyl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 71449918) has the molecular formula C24H23NO4S and a molecular weight of 421.52 g/mol. Its IUPAC name is 1-[4-(3-phenylphenyl)phenyl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-phenylphenyl)phenyl]sulfonylpiperidine-3-carboxylic acid
PubChem CID71449918
Molecular FormulaC24H23NO4S
Molecular Weight421.52 g/mol
Exact Mass421.13
IUPAC Name1-[4-(3-phenylphenyl)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2ccc(-c3cccc(-c4ccccc4)c3)cc2)C1
InChIInChI=1S/C24H23NO4S/c26-24(27)22-10-5-15-25(17-22)30(28,29)23-13-11-19(12-14-23)21-9-4-8-20(16-21)18-6-2-1-3-7-18/h1-4,6-9,11-14,16,22H,5,10,15,17H2,(H,26,27)
InChIKeyKETPPLLAPQURIV-UHFFFAOYSA-N
XLogP4.51
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-phenylphenyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(3-phenylphenyl)phenyl]sulfonylpiperidine-3-carboxylic acid (CID 71449918) is 1-[4-(3-phenylphenyl)phenyl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(3-phenylphenyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(3-phenylphenyl)phenyl]sulfonylpiperidine-3-carboxylic acid is O=C(O)C1CCCN(S(=O)(=O)c2ccc(-c3cccc(-c4ccccc4)c3)cc2)C1.
What is the InChIKey of 1-[4-(3-phenylphenyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is KETPPLLAPQURIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S/c26-24(27)22-10-5-15-25(17-22)30(28,29)23-13-11-19(12-14-23)21-9-4-8-20(16-21)18-6-2-1-3-7-18/h1-4,6-9,11-14,16,22H,5,10,15,17H2,(H,26,27).
What are the key properties of 1-[4-(3-phenylphenyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
1-[4-(3-phenylphenyl)phenyl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 421.52 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-phenylphenyl)phenyl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 71449918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).