1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid

C13H13ClF3NO4S — CID 69369021

IUPAC1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C13H13ClF3NO4S/c14-10-6-9(13(15,16)17)3-4-11(10)23(21,22)18-5-1-2-8(7-18)12(19)20/h3-4,6,8H,1-2,5,7H2,(H,19,20)
InChIKeyAAMLQXPKZOHKQE-UHFFFAOYSA-N
MW371.76 g/mol
LogP2.84
Rot. Bonds3

About 1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid

1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 69369021) has the molecular formula C13H13ClF3NO4S and a molecular weight of 371.76 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
PubChem CID69369021
Molecular FormulaC13H13ClF3NO4S
Molecular Weight371.76 g/mol
Exact Mass371.02
IUPAC Name1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C13H13ClF3NO4S/c14-10-6-9(13(15,16)17)3-4-11(10)23(21,22)18-5-1-2-8(7-18)12(19)20/h3-4,6,8H,1-2,5,7H2,(H,19,20)
InChIKeyAAMLQXPKZOHKQE-UHFFFAOYSA-N
XLogP2.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.76
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-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 1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid (CID 69369021) is 1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid is O=C(O)C1CCCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is AAMLQXPKZOHKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO4S/c14-10-6-9(13(15,16)17)3-4-11(10)23(21,22)18-5-1-2-8(7-18)12(19)20/h3-4,6,8H,1-2,5,7H2,(H,19,20).
What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 371.76 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 69369021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).