1-(4-benzylpiperazin-1-yl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one

C24H31FN4O3S — CID 4840166

IUPAC1-(4-benzylpiperazin-1-yl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C24H31FN4O3S/c1-20(24(30)28-12-10-26(11-13-28)19-21-6-3-2-4-7-21)27-14-16-29(17-15-27)33(31,32)23-9-5-8-22(25)18-23/h2-9,18,20H,10-17,19H2,1H3
InChIKeyKUZBWSDLWGZFFX-UHFFFAOYSA-N
MW474.60 g/mol
LogP1.86
Rot. Bonds6

About 1-(4-benzylpiperazin-1-yl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one

1-(4-benzylpiperazin-1-yl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 4840166) has the molecular formula C24H31FN4O3S and a molecular weight of 474.60 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID4840166
Molecular FormulaC24H31FN4O3S
Molecular Weight474.60 g/mol
Exact Mass474.21
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C24H31FN4O3S/c1-20(24(30)28-12-10-26(11-13-28)19-21-6-3-2-4-7-21)27-14-16-29(17-15-27)33(31,32)23-9-5-8-22(25)18-23/h2-9,18,20H,10-17,19H2,1H3
InChIKeyKUZBWSDLWGZFFX-UHFFFAOYSA-N
XLogP1.86
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 4840166) is 1-(4-benzylpiperazin-1-yl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is CC(C(=O)N1CCN(Cc2ccccc2)CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is KUZBWSDLWGZFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O3S/c1-20(24(30)28-12-10-26(11-13-28)19-21-6-3-2-4-7-21)27-14-16-29(17-15-27)33(31,32)23-9-5-8-22(25)18-23/h2-9,18,20H,10-17,19H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one?
1-(4-benzylpiperazin-1-yl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 474.60 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 4840166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).