4-[(2-methylphenyl)sulfonylmethyl]piperidine

C13H19NO2S — CID 96869588

IUPAC4-[(2-methylphenyl)sulfonylmethyl]piperidine
SMILESCc1ccccc1S(=O)(=O)CC1CCNCC1
InChIInChI=1S/C13H19NO2S/c1-11-4-2-3-5-13(11)17(15,16)10-12-6-8-14-9-7-12/h2-5,12,14H,6-10H2,1H3
InChIKeyOTHJEQHBIPUFSR-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.77
Rot. Bonds3

About 4-[(2-methylphenyl)sulfonylmethyl]piperidine

4-[(2-methylphenyl)sulfonylmethyl]piperidine (PubChem CID 96869588) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-[(2-methylphenyl)sulfonylmethyl]piperidine.

Molecular Properties

Compound Name4-[(2-methylphenyl)sulfonylmethyl]piperidine
PubChem CID96869588
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name4-[(2-methylphenyl)sulfonylmethyl]piperidine
SMILESCc1ccccc1S(=O)(=O)CC1CCNCC1
InChIInChI=1S/C13H19NO2S/c1-11-4-2-3-5-13(11)17(15,16)10-12-6-8-14-9-7-12/h2-5,12,14H,6-10H2,1H3
InChIKeyOTHJEQHBIPUFSR-UHFFFAOYSA-N
XLogP1.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)sulfonylmethyl]piperidine?
The IUPAC name of 4-[(2-methylphenyl)sulfonylmethyl]piperidine (CID 96869588) is 4-[(2-methylphenyl)sulfonylmethyl]piperidine.
What is the SMILES notation for 4-[(2-methylphenyl)sulfonylmethyl]piperidine?
The canonical SMILES for 4-[(2-methylphenyl)sulfonylmethyl]piperidine is Cc1ccccc1S(=O)(=O)CC1CCNCC1.
What is the InChIKey of 4-[(2-methylphenyl)sulfonylmethyl]piperidine?
The InChIKey is OTHJEQHBIPUFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-11-4-2-3-5-13(11)17(15,16)10-12-6-8-14-9-7-12/h2-5,12,14H,6-10H2,1H3.
What are the key properties of 4-[(2-methylphenyl)sulfonylmethyl]piperidine?
4-[(2-methylphenyl)sulfonylmethyl]piperidine has a molecular weight of 253.37 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)sulfonylmethyl]piperidine is sourced from PubChem (CID 96869588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).