1-(2-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid

C13H16FNO4S — CID 107070159

IUPAC1-(2-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(S(=O)(=O)c2ccccc2F)C1C(=O)O
InChIInChI=1S/C13H16FNO4S/c1-9-5-4-8-15(12(9)13(16)17)20(18,19)11-7-3-2-6-10(11)14/h2-3,6-7,9,12H,4-5,8H2,1H3,(H,16,17)
InChIKeyJLMGTNXIUXPRDS-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.70
Rot. Bonds3

About 1-(2-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid

1-(2-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid (PubChem CID 107070159) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-(2-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
PubChem CID107070159
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name1-(2-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(S(=O)(=O)c2ccccc2F)C1C(=O)O
InChIInChI=1S/C13H16FNO4S/c1-9-5-4-8-15(12(9)13(16)17)20(18,19)11-7-3-2-6-10(11)14/h2-3,6-7,9,12H,4-5,8H2,1H3,(H,16,17)
InChIKeyJLMGTNXIUXPRDS-UHFFFAOYSA-N
XLogP1.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluorophenyl)sulfonyl-2,3-dimethylpiperidine
CID 62122855
1-(5-fluoro-2-methylphenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
CID 107070018
1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
CID 107070090
1-(2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid
CID 104937236
1-[1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
CID 79545883
2-cyclohexyl-1-(2-fluorophenyl)sulfonylpyrrolidine
CID 61045786
[1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]-(4-methylsulfonylpiperidin-1-yl)methanone
CID 90586366
(2R)-1-(2-fluorophenyl)sulfonyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 2119678
1-(2-fluorophenyl)sulfonyl-N-prop-2-ynylpyrrolidine-2-carboxamide
CID 24641779
2-(3-bromopropyl)-1-(2-fluorophenyl)sulfonylpyrrolidine
CID 80674099
1-(2-fluorophenyl)sulfonyl-N-(2-hydroxyphenyl)pyrrolidine-2-carboxamide
CID 24644538
1-(2-fluorophenyl)sulfonyl-2-propylpiperidine
CID 83052559

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(2-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid (CID 107070159) is 1-(2-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(2-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid is CC1CCCN(S(=O)(=O)c2ccccc2F)C1C(=O)O.
What is the InChIKey of 1-(2-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid?
The InChIKey is JLMGTNXIUXPRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-9-5-4-8-15(12(9)13(16)17)20(18,19)11-7-3-2-6-10(11)14/h2-3,6-7,9,12H,4-5,8H2,1H3,(H,16,17).
What are the key properties of 1-(2-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid?
1-(2-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107070159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).