2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone

C19H22ClN2O4S+ — CID 5056586

IUPAC2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C19H21ClN2O4S/c1-26-17-6-2-15(3-7-17)19(23)14-21-10-12-22(13-11-21)27(24,25)18-8-4-16(20)5-9-18/h2-9H,10-14H2,1H3/p+1
InChIKeyKMTKPIDXJVHCAF-UHFFFAOYSA-O
MW409.92 g/mol
LogP1.12
Rot. Bonds6

About 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone (PubChem CID 5056586) has the molecular formula C19H22ClN2O4S+ and a molecular weight of 409.92 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
PubChem CID5056586
Molecular FormulaC19H22ClN2O4S+
Molecular Weight409.92 g/mol
Exact Mass409.10
IUPAC Name2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C19H21ClN2O4S/c1-26-17-6-2-15(3-7-17)19(23)14-21-10-12-22(13-11-21)27(24,25)18-8-4-16(20)5-9-18/h2-9H,10-14H2,1H3/p+1
InChIKeyKMTKPIDXJVHCAF-UHFFFAOYSA-O
XLogP1.12
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone;oxalic acid
CID 126477379
1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 1072057
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8693013
methyl 4-[[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate
CID 8687510
N-(3-methoxyphenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3480604
methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8743933
1-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethanone
CID 4743766
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 5079371
N-cyclohexyl-N-ethyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8687308

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone (CID 5056586) is 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
The InChIKey is KMTKPIDXJVHCAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21ClN2O4S/c1-26-17-6-2-15(3-7-17)19(23)14-21-10-12-22(13-11-21)27(24,25)18-8-4-16(20)5-9-18/h2-9H,10-14H2,1H3/p+1.
What are the key properties of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone?
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone has a molecular weight of 409.92 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 5056586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).