4-(4-methylsulfonylpiperidin-1-yl)aniline

C12H18N2O2S — CID 152771530

IUPAC4-(4-methylsulfonylpiperidin-1-yl)aniline
SMILESCS(=O)(=O)C1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C12H18N2O2S/c1-17(15,16)12-6-8-14(9-7-12)11-4-2-10(13)3-5-11/h2-5,12H,6-9,13H2,1H3
InChIKeyGRLZPTZFBGRNMI-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.28
Rot. Bonds2

About 4-(4-methylsulfonylpiperidin-1-yl)aniline

4-(4-methylsulfonylpiperidin-1-yl)aniline (PubChem CID 152771530) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-(4-methylsulfonylpiperidin-1-yl)aniline.

Molecular Properties

Compound Name4-(4-methylsulfonylpiperidin-1-yl)aniline
PubChem CID152771530
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name4-(4-methylsulfonylpiperidin-1-yl)aniline
SMILESCS(=O)(=O)C1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C12H18N2O2S/c1-17(15,16)12-6-8-14(9-7-12)11-4-2-10(13)3-5-11/h2-5,12H,6-9,13H2,1H3
InChIKeyGRLZPTZFBGRNMI-UHFFFAOYSA-N
XLogP1.28
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 ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylpiperidin-1-yl)aniline?
The IUPAC name of 4-(4-methylsulfonylpiperidin-1-yl)aniline (CID 152771530) is 4-(4-methylsulfonylpiperidin-1-yl)aniline.
What is the SMILES notation for 4-(4-methylsulfonylpiperidin-1-yl)aniline?
The canonical SMILES for 4-(4-methylsulfonylpiperidin-1-yl)aniline is CS(=O)(=O)C1CCN(c2ccc(N)cc2)CC1.
What is the InChIKey of 4-(4-methylsulfonylpiperidin-1-yl)aniline?
The InChIKey is GRLZPTZFBGRNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-17(15,16)12-6-8-14(9-7-12)11-4-2-10(13)3-5-11/h2-5,12H,6-9,13H2,1H3.
What are the key properties of 4-(4-methylsulfonylpiperidin-1-yl)aniline?
4-(4-methylsulfonylpiperidin-1-yl)aniline has a molecular weight of 254.35 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylpiperidin-1-yl)aniline is sourced from PubChem (CID 152771530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).