1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-benzylsulfonylethanone

C21H24N2O5S — CID 1094091

IUPAC1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-benzylsulfonylethanone
SMILESO=C(CS(=O)(=O)Cc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24N2O5S/c24-21(15-29(25,26)14-17-4-2-1-3-5-17)23-10-8-22(9-11-23)13-18-6-7-19-20(12-18)28-16-27-19/h1-7,12H,8-11,13-16H2
InChIKeyODVGCCHJPXJUAO-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.67
Rot. Bonds6

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-benzylsulfonylethanone

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-benzylsulfonylethanone (PubChem CID 1094091) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-benzylsulfonylethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-benzylsulfonylethanone
PubChem CID1094091
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-benzylsulfonylethanone
SMILESO=C(CS(=O)(=O)Cc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24N2O5S/c24-21(15-29(25,26)14-17-4-2-1-3-5-17)23-10-8-22(9-11-23)13-18-6-7-19-20(12-18)28-16-27-19/h1-7,12H,8-11,13-16H2
InChIKeyODVGCCHJPXJUAO-UHFFFAOYSA-N
XLogP1.67
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-benzylsulfonylethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-benzylsulfonylethanone (CID 1094091) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-benzylsulfonylethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-benzylsulfonylethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-benzylsulfonylethanone is O=C(CS(=O)(=O)Cc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-benzylsulfonylethanone?
The InChIKey is ODVGCCHJPXJUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c24-21(15-29(25,26)14-17-4-2-1-3-5-17)23-10-8-22(9-11-23)13-18-6-7-19-20(12-18)28-16-27-19/h1-7,12H,8-11,13-16H2.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-benzylsulfonylethanone?
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-benzylsulfonylethanone has a molecular weight of 416.50 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-benzylsulfonylethanone is sourced from PubChem (CID 1094091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).