1-(2,4-difluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid

C13H15F2NO4S — CID 106742376

IUPAC1-(2,4-difluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H15F2NO4S/c1-8-6-9(13(17)18)4-5-16(8)21(19,20)12-3-2-10(14)7-11(12)15/h2-3,7-9H,4-6H2,1H3,(H,17,18)
InChIKeyPTXQHKGPJQYYJJ-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.84
Rot. Bonds3

About 1-(2,4-difluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid

1-(2,4-difluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid (PubChem CID 106742376) has the molecular formula C13H15F2NO4S and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
PubChem CID106742376
Molecular FormulaC13H15F2NO4S
Molecular Weight319.33 g/mol
Exact Mass319.07
IUPAC Name1-(2,4-difluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H15F2NO4S/c1-8-6-9(13(17)18)4-5-16(8)21(19,20)12-3-2-10(14)7-11(12)15/h2-3,7-9H,4-6H2,1H3,(H,17,18)
InChIKeyPTXQHKGPJQYYJJ-UHFFFAOYSA-N
XLogP1.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 107649963
(2S,4S)-1-(2,4-difluoro-6-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 167903413
1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742383
1-(2,4-difluorobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741867
1-(2,4-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 43089772
1-(2-cyanophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742375
[1-(2,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanamine
CID 102783740
4-fluoro-2-(2-methylazepan-1-yl)sulfonylbenzoic acid
CID 102919549
(3R)-4-(2,4-difluorophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 71419679
1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422145
3-(2,4-difluorophenyl)sulfonyl-2-methyl-1,3-thiazolidine
CID 122331633
1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742444

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2,4-difluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid (CID 106742376) is 1-(2,4-difluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,4-difluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,4-difluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1S(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
The InChIKey is PTXQHKGPJQYYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4S/c1-8-6-9(13(17)18)4-5-16(8)21(19,20)12-3-2-10(14)7-11(12)15/h2-3,7-9H,4-6H2,1H3,(H,17,18).
What are the key properties of 1-(2,4-difluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid?
1-(2,4-difluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid has a molecular weight of 319.33 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106742376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).