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

C14H18FNO4S — CID 107070018

IUPAC1-(5-fluoro-2-methylphenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCCC(C)C1C(=O)O
InChIInChI=1S/C14H18FNO4S/c1-9-5-6-11(15)8-12(9)21(19,20)16-7-3-4-10(2)13(16)14(17)18/h5-6,8,10,13H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyTUGBGKCNLOZCHS-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.01
Rot. Bonds3

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

1-(5-fluoro-2-methylphenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid (PubChem CID 107070018) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
PubChem CID107070018
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name1-(5-fluoro-2-methylphenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCCC(C)C1C(=O)O
InChIInChI=1S/C14H18FNO4S/c1-9-5-6-11(15)8-12(9)21(19,20)16-7-3-4-10(2)13(16)14(17)18/h5-6,8,10,13H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyTUGBGKCNLOZCHS-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 51888037
1-(2,5-dimethylphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid
CID 104937301
1-(2-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
CID 107070159
3-[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-amine
CID 63767384
methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 51666760
1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
CID 107070090
4-fluoro-2-(2-methylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 102919474
(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862650
(2R)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862709
1-(5-fluoro-2-methylphenyl)sulfonyl-4-methylpiperidine
CID 145499915
2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane
CID 116639765
(2S)-1-(5-fluoro-2-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
CID 129491237

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methylphenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid (CID 107070018) is 1-(5-fluoro-2-methylphenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid is Cc1ccc(F)cc1S(=O)(=O)N1CCCC(C)C1C(=O)O.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid?
The InChIKey is TUGBGKCNLOZCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-9-5-6-11(15)8-12(9)21(19,20)16-7-3-4-10(2)13(16)14(17)18/h5-6,8,10,13H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 1-(5-fluoro-2-methylphenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid?
1-(5-fluoro-2-methylphenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methylphenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107070018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).