1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

C14H18FNO4S — CID 122105615

IUPAC1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)c(F)c1
InChIInChI=1S/C14H18FNO4S/c1-9-3-4-13(12(15)6-9)21(19,20)16-7-10(2)5-11(8-16)14(17)18/h3-4,6,10-11H,5,7-8H2,1-2H3,(H,17,18)
InChIKeyDMGVRTFEZNLJAW-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.87
Rot. Bonds3

About 1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid

1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122105615) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122105615
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)c(F)c1
InChIInChI=1S/C14H18FNO4S/c1-9-3-4-13(12(15)6-9)21(19,20)16-7-10(2)5-11(8-16)14(17)18/h3-4,6,10-11H,5,7-8H2,1-2H3,(H,17,18)
InChIKeyDMGVRTFEZNLJAW-UHFFFAOYSA-N
XLogP1.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
1-(2-bromo-5-fluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105860
5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105614
1-(2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105581
1-(5-chloro-2-fluoro-4-nitrophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106129
1-(2,5-dichlorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105488
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106094
(3S,5S)-1-(2,4-difluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 2409021
1-[(4-fluoro-1H-indol-3-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid
CID 122105977
5-methyl-1-(2-methyl-5-methylsulfonylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105633
(3S,4S)-1-(2-fluoro-4-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxamide
CID 128977313

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122105615) is 1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is Cc1ccc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)c(F)c1.
What is the InChIKey of 1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is DMGVRTFEZNLJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-9-3-4-13(12(15)6-9)21(19,20)16-7-10(2)5-11(8-16)14(17)18/h3-4,6,10-11H,5,7-8H2,1-2H3,(H,17,18).
What are the key properties of 1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-methylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).