2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone

C18H18Cl2FN2O3S+ — CID 5079371

IUPAC2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccc(F)cc1
InChIInChI=1S/C18H17Cl2FN2O3S/c19-14-3-6-16(20)18(11-14)27(25,26)23-9-7-22(8-10-23)12-17(24)13-1-4-15(21)5-2-13/h1-6,11H,7-10,12H2/p+1
InChIKeyRKVWUTLASAYQFO-UHFFFAOYSA-O
MW432.32 g/mol
LogP1.90
Rot. Bonds5

About 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone

2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone (PubChem CID 5079371) has the molecular formula C18H18Cl2FN2O3S+ and a molecular weight of 432.32 g/mol. Its IUPAC name is 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
PubChem CID5079371
Molecular FormulaC18H18Cl2FN2O3S+
Molecular Weight432.32 g/mol
Exact Mass431.04
IUPAC Name2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccc(F)cc1
InChIInChI=1S/C18H17Cl2FN2O3S/c19-14-3-6-16(20)18(11-14)27(25,26)23-9-7-22(8-10-23)12-17(24)13-1-4-15(21)5-2-13/h1-6,11H,7-10,12H2/p+1
InChIKeyRKVWUTLASAYQFO-UHFFFAOYSA-O
XLogP1.90
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-acetyl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetohydrazide
CID 8553782
1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperazin-4-ium
CID 6957242
1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 4107120
N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2507952
4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 3262769
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 5056586
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 2698133
1-(2,5-dichlorophenyl)sulfonylpyrrolidine
CID 767694
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-1-(4-ethoxyphenyl)ethanone
CID 20970600
4-chloro-N-(4-fluorophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2704875
6-amino-1-benzyl-5-[2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]-3-methylpyrimidine-2,4-dione
CID 2567415
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 4194583

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone (CID 5079371) is 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone is O=C(C[NH+]1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccc(F)cc1.
What is the InChIKey of 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone?
The InChIKey is RKVWUTLASAYQFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17Cl2FN2O3S/c19-14-3-6-16(20)18(11-14)27(25,26)23-9-7-22(8-10-23)12-17(24)13-1-4-15(21)5-2-13/h1-6,11H,7-10,12H2/p+1.
What are the key properties of 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone?
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone has a molecular weight of 432.32 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 5079371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).