3,3-difluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid

C10H13F2N3O4S — CID 167909025

IUPAC3,3-difluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid
SMILESCn1cnc(S(=O)(=O)N2CCC(C(=O)O)C(F)(F)C2)c1
InChIInChI=1S/C10H13F2N3O4S/c1-14-4-8(13-6-14)20(18,19)15-3-2-7(9(16)17)10(11,12)5-15/h4,6-7H,2-3,5H2,1H3,(H,16,17)
InChIKeyAZIONSVDJSMOHS-UHFFFAOYSA-N
MW309.29 g/mol
LogP0.15
Rot. Bonds3

About 3,3-difluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid

3,3-difluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 167909025) has the molecular formula C10H13F2N3O4S and a molecular weight of 309.29 g/mol. Its IUPAC name is 3,3-difluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid
PubChem CID167909025
Molecular FormulaC10H13F2N3O4S
Molecular Weight309.29 g/mol
Exact Mass309.06
IUPAC Name3,3-difluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid
SMILESCn1cnc(S(=O)(=O)N2CCC(C(=O)O)C(F)(F)C2)c1
InChIInChI=1S/C10H13F2N3O4S/c1-14-4-8(13-6-14)20(18,19)15-3-2-7(9(16)17)10(11,12)5-15/h4,6-7H,2-3,5H2,1H3,(H,16,17)
InChIKeyAZIONSVDJSMOHS-UHFFFAOYSA-N
XLogP0.15
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 3,3-difluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid (CID 167909025) is 3,3-difluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 3,3-difluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid is Cn1cnc(S(=O)(=O)N2CCC(C(=O)O)C(F)(F)C2)c1.
What is the InChIKey of 3,3-difluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is AZIONSVDJSMOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O4S/c1-14-4-8(13-6-14)20(18,19)15-3-2-7(9(16)17)10(11,12)5-15/h4,6-7H,2-3,5H2,1H3,(H,16,17).
What are the key properties of 3,3-difluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid?
3,3-difluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 309.29 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 167909025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).