methyl 1-(2,6-difluorophenyl)sulfonylpiperidine-2-carboxylate

C13H15F2NO4S — CID 3731395

IUPACmethyl 1-(2,6-difluorophenyl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C13H15F2NO4S/c1-20-13(17)11-7-2-3-8-16(11)21(18,19)12-9(14)5-4-6-10(12)15/h4-6,11H,2-3,7-8H2,1H3
InChIKeyBGUSKOBUWORERC-UHFFFAOYSA-N
MW319.33 g/mol
LogP1.68
Rot. Bonds3

About methyl 1-(2,6-difluorophenyl)sulfonylpiperidine-2-carboxylate

methyl 1-(2,6-difluorophenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 3731395) has the molecular formula C13H15F2NO4S and a molecular weight of 319.33 g/mol. Its IUPAC name is methyl 1-(2,6-difluorophenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,6-difluorophenyl)sulfonylpiperidine-2-carboxylate
PubChem CID3731395
Molecular FormulaC13H15F2NO4S
Molecular Weight319.33 g/mol
Exact Mass319.07
IUPAC Namemethyl 1-(2,6-difluorophenyl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1c(F)cccc1F
InChIInChI=1S/C13H15F2NO4S/c1-20-13(17)11-7-2-3-8-16(11)21(18,19)12-9(14)5-4-6-10(12)15/h4-6,11H,2-3,7-8H2,1H3
InChIKeyBGUSKOBUWORERC-UHFFFAOYSA-N
XLogP1.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-(2,6-difluorophenyl)sulfonylpiperidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,6-difluorophenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of methyl 1-(2,6-difluorophenyl)sulfonylpiperidine-2-carboxylate (CID 3731395) is methyl 1-(2,6-difluorophenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2,6-difluorophenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for methyl 1-(2,6-difluorophenyl)sulfonylpiperidine-2-carboxylate is COC(=O)C1CCCCN1S(=O)(=O)c1c(F)cccc1F.
What is the InChIKey of methyl 1-(2,6-difluorophenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is BGUSKOBUWORERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO4S/c1-20-13(17)11-7-2-3-8-16(11)21(18,19)12-9(14)5-4-6-10(12)15/h4-6,11H,2-3,7-8H2,1H3.
What are the key properties of methyl 1-(2,6-difluorophenyl)sulfonylpiperidine-2-carboxylate?
methyl 1-(2,6-difluorophenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 319.33 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,6-difluorophenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 3731395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).