2-benzylsulfonyl-1-(4-methylpiperidin-1-yl)ethanone

C15H21NO3S — CID 1094083

IUPAC2-benzylsulfonyl-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C15H21NO3S/c1-13-7-9-16(10-8-13)15(17)12-20(18,19)11-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
InChIKeyAYDCDZWEDVGGHQ-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.86
Rot. Bonds4

About 2-benzylsulfonyl-1-(4-methylpiperidin-1-yl)ethanone

2-benzylsulfonyl-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 1094083) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-benzylsulfonyl-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-benzylsulfonyl-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID1094083
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-benzylsulfonyl-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C15H21NO3S/c1-13-7-9-16(10-8-13)15(17)12-20(18,19)11-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
InChIKeyAYDCDZWEDVGGHQ-UHFFFAOYSA-N
XLogP1.86
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-benzylsulfonyl-1-(4-methylpiperidin-1-yl)ethanone (CID 1094083) is 2-benzylsulfonyl-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-benzylsulfonyl-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-benzylsulfonyl-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)CS(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 2-benzylsulfonyl-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is AYDCDZWEDVGGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-13-7-9-16(10-8-13)15(17)12-20(18,19)11-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3.
What are the key properties of 2-benzylsulfonyl-1-(4-methylpiperidin-1-yl)ethanone?
2-benzylsulfonyl-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 295.40 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 1094083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).