1-(4-benzylpiperazin-1-yl)-3-benzylsulfonylpropan-1-one

C21H26N2O3S — CID 2228298

IUPAC1-(4-benzylpiperazin-1-yl)-3-benzylsulfonylpropan-1-one
SMILESO=C(CCS(=O)(=O)Cc1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H26N2O3S/c24-21(11-16-27(25,26)18-20-9-5-2-6-10-20)23-14-12-22(13-15-23)17-19-7-3-1-4-8-19/h1-10H,11-18H2
InChIKeyCYMDBSROFIWLOA-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.34
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-3-benzylsulfonylpropan-1-one

1-(4-benzylpiperazin-1-yl)-3-benzylsulfonylpropan-1-one (PubChem CID 2228298) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-benzylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-benzylsulfonylpropan-1-one
PubChem CID2228298
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-benzylsulfonylpropan-1-one
SMILESO=C(CCS(=O)(=O)Cc1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H26N2O3S/c24-21(11-16-27(25,26)18-20-9-5-2-6-10-20)23-14-12-22(13-15-23)17-19-7-3-1-4-8-19/h1-10H,11-18H2
InChIKeyCYMDBSROFIWLOA-UHFFFAOYSA-N
XLogP2.34
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-benzylsulfonylpropan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-benzylsulfonylpropan-1-one (CID 2228298) is 1-(4-benzylpiperazin-1-yl)-3-benzylsulfonylpropan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-benzylsulfonylpropan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-benzylsulfonylpropan-1-one is O=C(CCS(=O)(=O)Cc1ccccc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-benzylsulfonylpropan-1-one?
The InChIKey is CYMDBSROFIWLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c24-21(11-16-27(25,26)18-20-9-5-2-6-10-20)23-14-12-22(13-15-23)17-19-7-3-1-4-8-19/h1-10H,11-18H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-benzylsulfonylpropan-1-one?
1-(4-benzylpiperazin-1-yl)-3-benzylsulfonylpropan-1-one has a molecular weight of 386.52 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-benzylsulfonylpropan-1-one is sourced from PubChem (CID 2228298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).