(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid

C13H16FNO4S — CID 51888037

IUPAC(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C13H16FNO4S/c1-9-5-6-10(14)8-12(9)20(18,19)15-7-3-2-4-11(15)13(16)17/h5-6,8,11H,2-4,7H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyJUXUOHMFESYVSK-NSHDSACASA-N
MW301.34 g/mol
LogP1.76
Rot. Bonds3

About (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid

(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid (PubChem CID 51888037) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
PubChem CID51888037
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C13H16FNO4S/c1-9-5-6-10(14)8-12(9)20(18,19)15-7-3-2-4-11(15)13(16)17/h5-6,8,11H,2-4,7H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyJUXUOHMFESYVSK-NSHDSACASA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 40516561
methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 51666760
1-(5-tert-butyl-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 3943095
1-(5-fluoro-2-methylphenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
CID 107070018
(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862650
(2R)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862709
2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane
CID 116639765
1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361310
(2R)-1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 79034860
1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 60971816
(2S)-1-(5-fluoro-2-methylphenyl)sulfonyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
CID 129491237
1-(4-chloro-2-fluorophenyl)sulfonylazepane-2-carboxylic acid
CID 64559200

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid (CID 51888037) is (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid is Cc1ccc(F)cc1S(=O)(=O)N1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid?
The InChIKey is JUXUOHMFESYVSK-NSHDSACASA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-9-5-6-10(14)8-12(9)20(18,19)15-7-3-2-4-11(15)13(16)17/h5-6,8,11H,2-4,7H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid?
(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 51888037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).