[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[4-(methylsulfamoyl)phenyl]propanoate

C24H31N3O5S — CID 55475903

IUPAC[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[4-(methylsulfamoyl)phenyl]propanoate
SMILESCNS(=O)(=O)c1ccc(CCC(=O)OC(C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O5S/c1-19(24(29)27-16-14-26(15-17-27)18-21-6-4-3-5-7-21)32-23(28)13-10-20-8-11-22(12-9-20)33(30,31)25-2/h3-9,11-12,19,25H,10,13-18H2,1-2H3
InChIKeyYICXIMHIJCCCLX-UHFFFAOYSA-N
MW473.60 g/mol
LogP1.80
Rot. Bonds9

About [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[4-(methylsulfamoyl)phenyl]propanoate

[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[4-(methylsulfamoyl)phenyl]propanoate (PubChem CID 55475903) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[4-(methylsulfamoyl)phenyl]propanoate.

Molecular Properties

Compound Name[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[4-(methylsulfamoyl)phenyl]propanoate
PubChem CID55475903
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[4-(methylsulfamoyl)phenyl]propanoate
SMILESCNS(=O)(=O)c1ccc(CCC(=O)OC(C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C24H31N3O5S/c1-19(24(29)27-16-14-26(15-17-27)18-21-6-4-3-5-7-21)32-23(28)13-10-20-8-11-22(12-9-20)33(30,31)25-2/h3-9,11-12,19,25H,10,13-18H2,1-2H3
InChIKeyYICXIMHIJCCCLX-UHFFFAOYSA-N
XLogP1.80
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[4-(methylsulfamoyl)phenyl]propanoate with MolForge

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Related Compounds

[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-[(4-acetylphenyl)sulfonylamino]acetate
CID 55356523
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 55355067
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1H-indol-3-yl)propanoate
CID 16569616
[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 26201709
N-methyl-4-[3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 42572717
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 4833570
N-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 84912637
4-benzyl-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960184
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16569621
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 55366984
[2-(dimethylamino)-2-oxo-1-phenylethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 46825923
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoate
CID 55476261

Frequently Asked Questions

What is the IUPAC name of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
The IUPAC name of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[4-(methylsulfamoyl)phenyl]propanoate (CID 55475903) is [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[4-(methylsulfamoyl)phenyl]propanoate.
What is the SMILES notation for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
The canonical SMILES for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[4-(methylsulfamoyl)phenyl]propanoate is CNS(=O)(=O)c1ccc(CCC(=O)OC(C)C(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
The InChIKey is YICXIMHIJCCCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-19(24(29)27-16-14-26(15-17-27)18-21-6-4-3-5-7-21)32-23(28)13-10-20-8-11-22(12-9-20)33(30,31)25-2/h3-9,11-12,19,25H,10,13-18H2,1-2H3.
What are the key properties of [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[4-(methylsulfamoyl)phenyl]propanoate?
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[4-(methylsulfamoyl)phenyl]propanoate has a molecular weight of 473.60 g/mol, XLogP of 1.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[4-(methylsulfamoyl)phenyl]propanoate is sourced from PubChem (CID 55475903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).