5-methylsulfonyl-2-piperidin-1-ylaniline

C12H18N2O2S — CID 2761087

IUPAC5-methylsulfonyl-2-piperidin-1-ylaniline
SMILESCS(=O)(=O)c1ccc(N2CCCCC2)c(N)c1
InChIInChI=1S/C12H18N2O2S/c1-17(15,16)10-5-6-12(11(13)9-10)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8,13H2,1H3
InChIKeyZFSSZKHDZLBLAU-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.66
Rot. Bonds2

About 5-methylsulfonyl-2-piperidin-1-ylaniline

5-methylsulfonyl-2-piperidin-1-ylaniline (PubChem CID 2761087) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 5-methylsulfonyl-2-piperidin-1-ylaniline.

Molecular Properties

Compound Name5-methylsulfonyl-2-piperidin-1-ylaniline
PubChem CID2761087
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name5-methylsulfonyl-2-piperidin-1-ylaniline
SMILESCS(=O)(=O)c1ccc(N2CCCCC2)c(N)c1
InChIInChI=1S/C12H18N2O2S/c1-17(15,16)10-5-6-12(11(13)9-10)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8,13H2,1H3
InChIKeyZFSSZKHDZLBLAU-UHFFFAOYSA-N
XLogP1.66
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-methylsulfonyl-2-piperidin-1-ylaniline 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 5-methylsulfonyl-2-piperidin-1-ylaniline?
The IUPAC name of 5-methylsulfonyl-2-piperidin-1-ylaniline (CID 2761087) is 5-methylsulfonyl-2-piperidin-1-ylaniline.
What is the SMILES notation for 5-methylsulfonyl-2-piperidin-1-ylaniline?
The canonical SMILES for 5-methylsulfonyl-2-piperidin-1-ylaniline is CS(=O)(=O)c1ccc(N2CCCCC2)c(N)c1.
What is the InChIKey of 5-methylsulfonyl-2-piperidin-1-ylaniline?
The InChIKey is ZFSSZKHDZLBLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-17(15,16)10-5-6-12(11(13)9-10)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8,13H2,1H3.
What are the key properties of 5-methylsulfonyl-2-piperidin-1-ylaniline?
5-methylsulfonyl-2-piperidin-1-ylaniline has a molecular weight of 254.35 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-piperidin-1-ylaniline is sourced from PubChem (CID 2761087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).