methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate

C14H16N2O4S — CID 115279298

IUPACmethyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H16N2O4S/c1-20-14(17)13-4-2-3-9-16(13)21(18,19)12-7-5-11(10-15)6-8-12/h5-8,13H,2-4,9H2,1H3
InChIKeyTWPJOHHPBUBSQC-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.27
Rot. Bonds3

About methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate

methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 115279298) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate
PubChem CID115279298
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Namemethyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H16N2O4S/c1-20-14(17)13-4-2-3-9-16(13)21(18,19)12-7-5-11(10-15)6-8-12/h5-8,13H,2-4,9H2,1H3
InChIKeyTWPJOHHPBUBSQC-UHFFFAOYSA-N
XLogP1.27
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-(4-cyanophenyl)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

Related Compounds

methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836498
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 106832984
2-(4-cyanophenoxy)ethyl (2R)-1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 41214249
methyl (3S)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxylate
CID 79031900
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
methyl 1-(4-cyanophenyl)piperidine-2-carboxylate
CID 113330492
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409870
methyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 617150
1-(benzenesulfonyl)-N-(4-cyanophenyl)piperidine-2-carboxamide
CID 18077712

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate (CID 115279298) is methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate is COC(=O)C1CCCCN1S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is TWPJOHHPBUBSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-20-14(17)13-4-2-3-9-16(13)21(18,19)12-7-5-11(10-15)6-8-12/h5-8,13H,2-4,9H2,1H3.
What are the key properties of methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate?
methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 115279298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).