4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile

C20H22N2O3S — CID 86638736

IUPAC4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(C#N)CC3)cc2)cc1
InChIInChI=1S/C20H22N2O3S/c1-26(23,24)20-8-4-18(5-9-20)17-2-6-19(7-3-17)25-14-16-10-12-22(15-21)13-11-16/h2-9,16H,10-14H2,1H3
InChIKeyMFVZZBHGNZSHFW-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.33
Rot. Bonds5

About 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile

4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile (PubChem CID 86638736) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile.

Molecular Properties

Compound Name4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile
PubChem CID86638736
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(C#N)CC3)cc2)cc1
InChIInChI=1S/C20H22N2O3S/c1-26(23,24)20-8-4-18(5-9-20)17-2-6-19(7-3-17)25-14-16-10-12-22(15-21)13-11-16/h2-9,16H,10-14H2,1H3
InChIKeyMFVZZBHGNZSHFW-UHFFFAOYSA-N
XLogP3.33
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile?
The IUPAC name of 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile (CID 86638736) is 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile.
What is the SMILES notation for 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile?
The canonical SMILES for 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile is CS(=O)(=O)c1ccc(-c2ccc(OCC3CCN(C#N)CC3)cc2)cc1.
What is the InChIKey of 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile?
The InChIKey is MFVZZBHGNZSHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-26(23,24)20-8-4-18(5-9-20)17-2-6-19(7-3-17)25-14-16-10-12-22(15-21)13-11-16/h2-9,16H,10-14H2,1H3.
What are the key properties of 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile?
4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile has a molecular weight of 370.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]piperidine-1-carbonitrile is sourced from PubChem (CID 86638736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).