1-(4-benzylpiperidin-1-yl)-2-benzylsulfonylethanone

C21H25NO3S — CID 1291613

IUPAC1-(4-benzylpiperidin-1-yl)-2-benzylsulfonylethanone
SMILESO=C(CS(=O)(=O)Cc1ccccc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H25NO3S/c23-21(17-26(24,25)16-20-9-5-2-6-10-20)22-13-11-19(12-14-22)15-18-7-3-1-4-8-18/h1-10,19H,11-17H2
InChIKeyBYPOZJMZTSLVBH-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.08
Rot. Bonds6

About 1-(4-benzylpiperidin-1-yl)-2-benzylsulfonylethanone

1-(4-benzylpiperidin-1-yl)-2-benzylsulfonylethanone (PubChem CID 1291613) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-benzylsulfonylethanone.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-benzylsulfonylethanone
PubChem CID1291613
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-benzylsulfonylethanone
SMILESO=C(CS(=O)(=O)Cc1ccccc1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H25NO3S/c23-21(17-26(24,25)16-20-9-5-2-6-10-20)22-13-11-19(12-14-22)15-18-7-3-1-4-8-18/h1-10,19H,11-17H2
InChIKeyBYPOZJMZTSLVBH-UHFFFAOYSA-N
XLogP3.08
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-benzylsulfonylethanone?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-benzylsulfonylethanone (CID 1291613) is 1-(4-benzylpiperidin-1-yl)-2-benzylsulfonylethanone.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-benzylsulfonylethanone?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-benzylsulfonylethanone is O=C(CS(=O)(=O)Cc1ccccc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-benzylsulfonylethanone?
The InChIKey is BYPOZJMZTSLVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S/c23-21(17-26(24,25)16-20-9-5-2-6-10-20)22-13-11-19(12-14-22)15-18-7-3-1-4-8-18/h1-10,19H,11-17H2.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-benzylsulfonylethanone?
1-(4-benzylpiperidin-1-yl)-2-benzylsulfonylethanone has a molecular weight of 371.50 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-benzylsulfonylethanone is sourced from PubChem (CID 1291613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).