6-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid

C15H18F3NO4S — CID 122104356

IUPAC6-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(C(F)(F)F)cc1S(=O)(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C15H18F3NO4S/c1-9-3-6-12(15(16,17)18)7-13(9)24(22,23)19-8-11(14(20)21)5-4-10(19)2/h3,6-7,10-11H,4-5,8H2,1-2H3,(H,20,21)
InChIKeyJSJXOCHHEIMMCL-UHFFFAOYSA-N
MW365.37 g/mol
LogP2.89
Rot. Bonds3

About 6-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid

6-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 122104356) has the molecular formula C15H18F3NO4S and a molecular weight of 365.37 g/mol. Its IUPAC name is 6-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
PubChem CID122104356
Molecular FormulaC15H18F3NO4S
Molecular Weight365.37 g/mol
Exact Mass365.09
IUPAC Name6-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESCc1ccc(C(F)(F)F)cc1S(=O)(=O)N1CC(C(=O)O)CCC1C
InChIInChI=1S/C15H18F3NO4S/c1-9-3-6-12(15(16,17)18)7-13(9)24(22,23)19-8-11(14(20)21)5-4-10(19)2/h3,6-7,10-11H,4-5,8H2,1-2H3,(H,20,21)
InChIKeyJSJXOCHHEIMMCL-UHFFFAOYSA-N
XLogP2.89
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-methyl-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122083292
1-(5-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104589
1-(2-chloro-4-fluoro-5-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104317
1-(2-chloro-5-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104414
1-(2-bromo-4-methylphenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083324
1-(3-chloro-2-fluorophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083294
(3S,6R)-1-(5-chloro-2-methylthiophen-3-yl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 166290702
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122083255
1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 3943095
1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 4961988
4-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylic acid
CID 123521313
1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 122068419

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid (CID 122104356) is 6-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid is Cc1ccc(C(F)(F)F)cc1S(=O)(=O)N1CC(C(=O)O)CCC1C.
What is the InChIKey of 6-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is JSJXOCHHEIMMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4S/c1-9-3-6-12(15(16,17)18)7-13(9)24(22,23)19-8-11(14(20)21)5-4-10(19)2/h3,6-7,10-11H,4-5,8H2,1-2H3,(H,20,21).
What are the key properties of 6-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid?
6-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 365.37 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).