1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile

C16H20N2O3S — CID 131905041

IUPAC1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile
SMILESCS(=O)(=O)CCC(=O)N1CCC(C#N)(c2ccccc2)CC1
InChIInChI=1S/C16H20N2O3S/c1-22(20,21)12-7-15(19)18-10-8-16(13-17,9-11-18)14-5-3-2-4-6-14/h2-6H,7-12H2,1H3
InChIKeyVGHXOIOBJDSIDE-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.51
Rot. Bonds4

About 1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile

1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile (PubChem CID 131905041) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile
PubChem CID131905041
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile
SMILESCS(=O)(=O)CCC(=O)N1CCC(C#N)(c2ccccc2)CC1
InChIInChI=1S/C16H20N2O3S/c1-22(20,21)12-7-15(19)18-10-8-16(13-17,9-11-18)14-5-3-2-4-6-14/h2-6H,7-12H2,1H3
InChIKeyVGHXOIOBJDSIDE-UHFFFAOYSA-N
XLogP1.51
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile 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 1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile (CID 131905041) is 1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile is CS(=O)(=O)CCC(=O)N1CCC(C#N)(c2ccccc2)CC1.
What is the InChIKey of 1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile?
The InChIKey is VGHXOIOBJDSIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-22(20,21)12-7-15(19)18-10-8-16(13-17,9-11-18)14-5-3-2-4-6-14/h2-6H,7-12H2,1H3.
What are the key properties of 1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile?
1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile has a molecular weight of 320.41 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonylpropanoyl)-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 131905041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).