3-(1-methylsulfonylpiperidin-4-yl)oxyaniline

C12H18N2O3S — CID 145496921

IUPAC3-(1-methylsulfonylpiperidin-4-yl)oxyaniline
SMILESCS(=O)(=O)N1CCC(Oc2cccc(N)c2)CC1
InChIInChI=1S/C12H18N2O3S/c1-18(15,16)14-7-5-11(6-8-14)17-12-4-2-3-10(13)9-12/h2-4,9,11H,5-8,13H2,1H3
InChIKeyTVLQIVVFEJLLAP-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.07
Rot. Bonds3

About 3-(1-methylsulfonylpiperidin-4-yl)oxyaniline

3-(1-methylsulfonylpiperidin-4-yl)oxyaniline (PubChem CID 145496921) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-(1-methylsulfonylpiperidin-4-yl)oxyaniline.

Molecular Properties

Compound Name3-(1-methylsulfonylpiperidin-4-yl)oxyaniline
PubChem CID145496921
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-(1-methylsulfonylpiperidin-4-yl)oxyaniline
SMILESCS(=O)(=O)N1CCC(Oc2cccc(N)c2)CC1
InChIInChI=1S/C12H18N2O3S/c1-18(15,16)14-7-5-11(6-8-14)17-12-4-2-3-10(13)9-12/h2-4,9,11H,5-8,13H2,1H3
InChIKeyTVLQIVVFEJLLAP-UHFFFAOYSA-N
XLogP1.07
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylsulfonylpiperidin-4-yl)oxyaniline?
The IUPAC name of 3-(1-methylsulfonylpiperidin-4-yl)oxyaniline (CID 145496921) is 3-(1-methylsulfonylpiperidin-4-yl)oxyaniline.
What is the SMILES notation for 3-(1-methylsulfonylpiperidin-4-yl)oxyaniline?
The canonical SMILES for 3-(1-methylsulfonylpiperidin-4-yl)oxyaniline is CS(=O)(=O)N1CCC(Oc2cccc(N)c2)CC1.
What is the InChIKey of 3-(1-methylsulfonylpiperidin-4-yl)oxyaniline?
The InChIKey is TVLQIVVFEJLLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-18(15,16)14-7-5-11(6-8-14)17-12-4-2-3-10(13)9-12/h2-4,9,11H,5-8,13H2,1H3.
What are the key properties of 3-(1-methylsulfonylpiperidin-4-yl)oxyaniline?
3-(1-methylsulfonylpiperidin-4-yl)oxyaniline has a molecular weight of 270.35 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylsulfonylpiperidin-4-yl)oxyaniline is sourced from PubChem (CID 145496921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).