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

C13H13ClF3NO4S — CID 91440757

IUPAC(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H13ClF3NO4S/c14-9-7-8(13(15,16)17)4-5-11(9)23(21,22)18-6-2-1-3-10(18)12(19)20/h4-5,7,10H,1-3,6H2,(H,19,20)/t10-/m0/s1
InChIKeySGBONNFZLBXDIQ-JTQLQIEISA-N
MW371.76 g/mol
LogP2.99
Rot. Bonds3

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

(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid (PubChem CID 91440757) has the molecular formula C13H13ClF3NO4S and a molecular weight of 371.76 g/mol. Its IUPAC name is (2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid
PubChem CID91440757
Molecular FormulaC13H13ClF3NO4S
Molecular Weight371.76 g/mol
Exact Mass371.02
IUPAC Name(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H13ClF3NO4S/c14-9-7-8(13(15,16)17)4-5-11(9)23(21,22)18-6-2-1-3-10(18)12(19)20/h4-5,7,10H,1-3,6H2,(H,19,20)/t10-/m0/s1
InChIKeySGBONNFZLBXDIQ-JTQLQIEISA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 79034860
(2R)-1-(5-carboxy-2-chlorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 2100876
1-(4-bromo-2-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43084223
1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid
CID 64559200
1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2960770
1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 3854693
(2R)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 2384447
1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361310
1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 3943095
1-(3-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361313
(2R)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862709
(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862650

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid (CID 91440757) is (2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of (2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid?
The InChIKey is SGBONNFZLBXDIQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13ClF3NO4S/c14-9-7-8(13(15,16)17)4-5-11(9)23(21,22)18-6-2-1-3-10(18)12(19)20/h4-5,7,10H,1-3,6H2,(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid?
(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid has a molecular weight of 371.76 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 91440757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).