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

C13H13ClF3NO4S — CID 2487658

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H13ClF3NO4S/c14-11-2-1-9(7-10(11)13(15,16)17)23(21,22)18-5-3-8(4-6-18)12(19)20/h1-2,7-8H,3-6H2,(H,19,20)
InChIKeyLUVBPRSIHUQMSZ-UHFFFAOYSA-N
MW371.76 g/mol
LogP2.84
Rot. Bonds3

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

1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 2487658) has the molecular formula C13H13ClF3NO4S and a molecular weight of 371.76 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
PubChem CID2487658
Molecular FormulaC13H13ClF3NO4S
Molecular Weight371.76 g/mol
Exact Mass371.02
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H13ClF3NO4S/c14-11-2-1-9(7-10(11)13(15,16)17)23(21,22)18-5-3-8(4-6-18)12(19)20/h1-2,7-8H,3-6H2,(H,19,20)
InChIKeyLUVBPRSIHUQMSZ-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

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Related Compounds

1-(4-Chlorobenzenesulfonyl)piperidine-4-carboxylic acid
CID 737839
5-({[4-Chloro-3-(trifluoromethyl)phenyl]sulfonyl}amino)pentanoic acid
CID 1582733
(2-Oxooxolan-3-yl) 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 24686492
6-({[4-Chloro-3-(trifluoromethyl)phenyl]sulfonyl}amino)hexanoic acid
CID 1582735
1-[4-(Trifluoromethyl)benzenesulfonyl]piperidine-4-carboxylic acid
CID 846258
1-((3-(Trifluoromethyl)phenyl)sulfonyl)piperidine-4-carboxylic acid
CID 3429447
1-((4-Chloro-3-(trifluoromethyl)phenyl)sulfonyl)piperidine
CID 697899
4-[4-Chloro-3-(trifluoromethyl)benzenesulfonamido]butanoic acid
CID 1582731
1-[2-Chloro-5-(trifluoromethyl)benzenesulfonyl]piperidine-4-carboxylic acid
CID 2487639
1-[2-(Trifluoromethyl)benzenesulfonyl]piperidine-4-carboxylic acid
CID 2487327
((4-Chloro-3-(trifluoromethyl)phenyl)sulfonyl)proline
CID 2960770
1-Chloro-4-[(4-methylpiperidyl)sulfonyl]-2-(trifluoromethyl)benzene
CID 829671

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid (CID 2487658) is 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid?
The InChIKey is LUVBPRSIHUQMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO4S/c14-11-2-1-9(7-10(11)13(15,16)17)23(21,22)18-5-3-8(4-6-18)12(19)20/h1-2,7-8H,3-6H2,(H,19,20).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid?
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-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-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 2487658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).