1-benzylsulfonyl-3-methylpiperidine

C13H19NO2S — CID 2849808

IUPAC1-benzylsulfonyl-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C13H19NO2S/c1-12-6-5-9-14(10-12)17(15,16)11-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3
InChIKeyIQXLCJWCVUMWSB-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.25
Rot. Bonds3

About 1-benzylsulfonyl-3-methylpiperidine

1-benzylsulfonyl-3-methylpiperidine (PubChem CID 2849808) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-benzylsulfonyl-3-methylpiperidine.

Molecular Properties

Compound Name1-benzylsulfonyl-3-methylpiperidine
PubChem CID2849808
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name1-benzylsulfonyl-3-methylpiperidine
SMILESCC1CCCN(S(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C13H19NO2S/c1-12-6-5-9-14(10-12)17(15,16)11-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3
InChIKeyIQXLCJWCVUMWSB-UHFFFAOYSA-N
XLogP2.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-3-methylpiperidine?
The IUPAC name of 1-benzylsulfonyl-3-methylpiperidine (CID 2849808) is 1-benzylsulfonyl-3-methylpiperidine.
What is the SMILES notation for 1-benzylsulfonyl-3-methylpiperidine?
The canonical SMILES for 1-benzylsulfonyl-3-methylpiperidine is CC1CCCN(S(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of 1-benzylsulfonyl-3-methylpiperidine?
The InChIKey is IQXLCJWCVUMWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-12-6-5-9-14(10-12)17(15,16)11-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3.
What are the key properties of 1-benzylsulfonyl-3-methylpiperidine?
1-benzylsulfonyl-3-methylpiperidine has a molecular weight of 253.37 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-3-methylpiperidine is sourced from PubChem (CID 2849808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).