1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone

C19H22ClN2O3S+ — CID 9337874

IUPAC1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C19H21ClN2O3S/c1-15(23)17-5-7-19(8-6-17)26(24,25)22-11-9-21(10-12-22)14-16-3-2-4-18(20)13-16/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyVSNGEINHJCNEFN-UHFFFAOYSA-O
MW393.92 g/mol
LogP1.63
Rot. Bonds5

About 1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone

1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone (PubChem CID 9337874) has the molecular formula C19H22ClN2O3S+ and a molecular weight of 393.92 g/mol. Its IUPAC name is 1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
PubChem CID9337874
Molecular FormulaC19H22ClN2O3S+
Molecular Weight393.92 g/mol
Exact Mass393.10
IUPAC Name1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C19H21ClN2O3S/c1-15(23)17-5-7-19(8-6-17)26(24,25)22-11-9-21(10-12-22)14-16-3-2-4-18(20)13-16/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyVSNGEINHJCNEFN-UHFFFAOYSA-O
XLogP1.63
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 7028954
1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9337838
methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8743933
1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 4755642
methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8742829
N-[(3-chlorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742949
1-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 2168992
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
CID 28801040
ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate
CID 8759968
(2S)-N-(4-acetylphenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258730
4-(azepan-1-ylsulfonyl)-N-[(3-chlorophenyl)methyl]benzamide
CID 5135953
1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 4755596

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone (CID 9337874) is 1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone?
The InChIKey is VSNGEINHJCNEFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21ClN2O3S/c1-15(23)17-5-7-19(8-6-17)26(24,25)22-11-9-21(10-12-22)14-16-3-2-4-18(20)13-16/h2-8,13H,9-12,14H2,1H3/p+1.
What are the key properties of 1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone has a molecular weight of 393.92 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 9337874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).