2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

C21H25N4O3S+ — CID 8554202

IUPAC2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C21H24N4O3S/c26-21(25-12-11-20(22-25)18-7-3-1-4-8-18)17-23-13-15-24(16-14-23)29(27,28)19-9-5-2-6-10-19/h1-10H,11-17H2/p+1
InChIKeyJPONRDQZISGJJZ-UHFFFAOYSA-O
MW413.52 g/mol
LogP0.21
Rot. Bonds5

About 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (PubChem CID 8554202) has the molecular formula C21H25N4O3S+ and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
PubChem CID8554202
Molecular FormulaC21H25N4O3S+
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C21H24N4O3S/c26-21(25-12-11-20(22-25)18-7-3-1-4-8-18)17-23-13-15-24(16-14-23)29(27,28)19-9-5-2-6-10-19/h1-10H,11-17H2/p+1
InChIKeyJPONRDQZISGJJZ-UHFFFAOYSA-O
XLogP0.21
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 9104888
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 8711850
(3-morpholin-4-ylsulfonylphenyl)methyl 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 42982189
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide
CID 2122058
2-heptan-4-ylsulfonyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 86867742
2-[4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-1,4-diazepan-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 31313586
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-iodophenyl)acetamide
CID 2399038
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3,3-diphenylpropanoate
CID 8752568
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 2655575
N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide
CID 8743627
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
2-(2,5-dichlorophenoxy)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 7531928

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (CID 8554202) is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is O=C(C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1)N1CCC(c2ccccc2)=N1.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The InChIKey is JPONRDQZISGJJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O3S/c26-21(25-12-11-20(22-25)18-7-3-1-4-8-18)17-23-13-15-24(16-14-23)29(27,28)19-9-5-2-6-10-19/h1-10H,11-17H2/p+1.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone has a molecular weight of 413.52 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is sourced from PubChem (CID 8554202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).