4-[difluoro-(3-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid

C13H14F3NO4S — CID 122424290

IUPAC4-[difluoro-(3-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(F)(F)S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C13H14F3NO4S/c14-10-2-1-3-11(8-10)22(20,21)13(15,16)9-4-6-17(7-5-9)12(18)19/h1-3,8-9H,4-7H2,(H,18,19)
InChIKeyHZSZXUAIKMHETO-UHFFFAOYSA-N
MW337.32 g/mol
LogP2.58
Rot. Bonds3

About 4-[difluoro-(3-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid

4-[difluoro-(3-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid (PubChem CID 122424290) has the molecular formula C13H14F3NO4S and a molecular weight of 337.32 g/mol. Its IUPAC name is 4-[difluoro-(3-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[difluoro-(3-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid
PubChem CID122424290
Molecular FormulaC13H14F3NO4S
Molecular Weight337.32 g/mol
Exact Mass337.06
IUPAC Name4-[difluoro-(3-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(F)(F)S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C13H14F3NO4S/c14-10-2-1-3-11(8-10)22(20,21)13(15,16)9-4-6-17(7-5-9)12(18)19/h1-3,8-9H,4-7H2,(H,18,19)
InChIKeyHZSZXUAIKMHETO-UHFFFAOYSA-N
XLogP2.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[difluoro-(3-fluorophenyl)sulfonylmethyl]-N-[2-(1-hydroxyethyl)-4-pyridinyl]piperidine-1-carboxamide
CID 139451750
4-fluoro-4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidine-1-carboxylic acid
CID 122424258
4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]-N-(5-fluoro-3-pyridinyl)piperidine-1-carboxamide
CID 122430795
(3-fluorophenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447423
4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]-N-(3-methyl-1,2-oxazol-4-yl)piperidine-1-carboxamide
CID 122430326
1-(3-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 16775048
N-(6-cyano-3-pyridinyl)-4-[(1R)-1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carboxamide
CID 122430747
(5-fluoro-2-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447115
tert-butyl 4-[[4-[1-fluoro-1-(3-fluorophenyl)sulfonylethyl]piperidine-1-carbonyl]amino]pyrazole-1-carboxylate
CID 122424446
5-[4-[2-(3-fluorophenyl)sulfonylpropan-2-yl]piperidin-1-yl]-2-methylpyrimidine
CID 155253220
1-fluoro-3-[2-(3-fluorophenyl)sulfonylpropan-2-ylsulfonyl]benzene
CID 122424196
[2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride
CID 87469723

Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-(3-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[difluoro-(3-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid (CID 122424290) is 4-[difluoro-(3-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[difluoro-(3-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[difluoro-(3-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(C(F)(F)S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 4-[difluoro-(3-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid?
The InChIKey is HZSZXUAIKMHETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4S/c14-10-2-1-3-11(8-10)22(20,21)13(15,16)9-4-6-17(7-5-9)12(18)19/h1-3,8-9H,4-7H2,(H,18,19).
What are the key properties of 4-[difluoro-(3-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid?
4-[difluoro-(3-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid has a molecular weight of 337.32 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-(3-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 122424290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).