2-[3-(methylsulfonylmethyl)piperidin-1-yl]aniline

C13H20N2O2S — CID 171546472

IUPAC2-[3-(methylsulfonylmethyl)piperidin-1-yl]aniline
SMILESCS(=O)(=O)CC1CCCN(c2ccccc2N)C1
InChIInChI=1S/C13H20N2O2S/c1-18(16,17)10-11-5-4-8-15(9-11)13-7-3-2-6-12(13)14/h2-3,6-7,11H,4-5,8-10,14H2,1H3
InChIKeyREMPMGZPTMFEOP-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.53
Rot. Bonds3

About 2-[3-(methylsulfonylmethyl)piperidin-1-yl]aniline

2-[3-(methylsulfonylmethyl)piperidin-1-yl]aniline (PubChem CID 171546472) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[3-(methylsulfonylmethyl)piperidin-1-yl]aniline.

Molecular Properties

Compound Name2-[3-(methylsulfonylmethyl)piperidin-1-yl]aniline
PubChem CID171546472
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-[3-(methylsulfonylmethyl)piperidin-1-yl]aniline
SMILESCS(=O)(=O)CC1CCCN(c2ccccc2N)C1
InChIInChI=1S/C13H20N2O2S/c1-18(16,17)10-11-5-4-8-15(9-11)13-7-3-2-6-12(13)14/h2-3,6-7,11H,4-5,8-10,14H2,1H3
InChIKeyREMPMGZPTMFEOP-UHFFFAOYSA-N
XLogP1.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.53
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 2-[3-(methylsulfonylmethyl)piperidin-1-yl]aniline?
The IUPAC name of 2-[3-(methylsulfonylmethyl)piperidin-1-yl]aniline (CID 171546472) is 2-[3-(methylsulfonylmethyl)piperidin-1-yl]aniline.
What is the SMILES notation for 2-[3-(methylsulfonylmethyl)piperidin-1-yl]aniline?
The canonical SMILES for 2-[3-(methylsulfonylmethyl)piperidin-1-yl]aniline is CS(=O)(=O)CC1CCCN(c2ccccc2N)C1.
What is the InChIKey of 2-[3-(methylsulfonylmethyl)piperidin-1-yl]aniline?
The InChIKey is REMPMGZPTMFEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-18(16,17)10-11-5-4-8-15(9-11)13-7-3-2-6-12(13)14/h2-3,6-7,11H,4-5,8-10,14H2,1H3.
What are the key properties of 2-[3-(methylsulfonylmethyl)piperidin-1-yl]aniline?
2-[3-(methylsulfonylmethyl)piperidin-1-yl]aniline has a molecular weight of 268.38 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylsulfonylmethyl)piperidin-1-yl]aniline is sourced from PubChem (CID 171546472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).