4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid

C13H16FNO4S — CID 18538725

IUPAC4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H16FNO4S/c14-11-1-3-12(4-2-11)20(18,19)9-10-5-7-15(8-6-10)13(16)17/h1-4,10H,5-9H2,(H,16,17)
InChIKeyXEWGKAAEXLLBCJ-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.99
Rot. Bonds3

About 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid

4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid (PubChem CID 18538725) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid
PubChem CID18538725
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C13H16FNO4S/c14-11-1-3-12(4-2-11)20(18,19)9-10-5-7-15(8-6-10)13(16)17/h1-4,10H,5-9H2,(H,16,17)
InChIKeyXEWGKAAEXLLBCJ-UHFFFAOYSA-N
XLogP1.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid (CID 18538725) is 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(CS(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid?
The InChIKey is XEWGKAAEXLLBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c14-11-1-3-12(4-2-11)20(18,19)9-10-5-7-15(8-6-10)13(16)17/h1-4,10H,5-9H2,(H,16,17).
What are the key properties of 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid?
4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 18538725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).