1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

C15H20FNO4S — CID 122106094

IUPAC1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C15H20FNO4S/c1-9-4-12(15(18)19)8-17(7-9)22(20,21)14-10(2)5-13(16)6-11(14)3/h5-6,9,12H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyVYCDMRLWGWEVLM-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.17
Rot. Bonds3

About 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122106094) has the molecular formula C15H20FNO4S and a molecular weight of 329.39 g/mol. Its IUPAC name is 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122106094
Molecular FormulaC15H20FNO4S
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Name1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCc1cc(F)cc(C)c1S(=O)(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C15H20FNO4S/c1-9-4-12(15(18)19)8-17(7-9)22(20,21)14-10(2)5-13(16)6-11(14)3/h5-6,9,12H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyVYCDMRLWGWEVLM-UHFFFAOYSA-N
XLogP2.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105581
1-(4-cyano-2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105867
5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105614
1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105508
1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105615
1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105860
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 107328373
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106054
1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105668
1-(2,5-dimethyl-3-methylsulfonylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105785
5-methyl-1-(3-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 122105889
5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105633

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122106094) is 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is Cc1cc(F)cc(C)c1S(=O)(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is VYCDMRLWGWEVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4S/c1-9-4-12(15(18)19)8-17(7-9)22(20,21)14-10(2)5-13(16)6-11(14)3/h5-6,9,12H,4,7-8H2,1-3H3,(H,18,19).
What are the key properties of 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 329.39 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122106094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).