methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate

C19H22ClN2O4S+ — CID 8743933

IUPACmethyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C19H21ClN2O4S/c1-26-19(23)16-4-2-3-15(13-16)14-21-9-11-22(12-10-21)27(24,25)18-7-5-17(20)6-8-18/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyKLPJKDNIYICKNF-UHFFFAOYSA-O
MW409.92 g/mol
LogP1.22
Rot. Bonds5

About methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate

methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate (PubChem CID 8743933) has the molecular formula C19H22ClN2O4S+ and a molecular weight of 409.92 g/mol. Its IUPAC name is methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
PubChem CID8743933
Molecular FormulaC19H22ClN2O4S+
Molecular Weight409.92 g/mol
Exact Mass409.10
IUPAC Namemethyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C19H21ClN2O4S/c1-26-19(23)16-4-2-3-15(13-16)14-21-9-11-22(12-10-21)27(24,25)18-7-5-17(20)6-8-18/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyKLPJKDNIYICKNF-UHFFFAOYSA-O
XLogP1.22
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8742829
1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 4755642
1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9337874
methyl 3-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8730685
methyl 4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 8743531
N-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 7028954
methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 8757915
1-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 2168992
1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9337838
ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate
CID 8759968
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 9368920
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate (CID 8743933) is methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate is COC(=O)c1cccc(C[NH+]2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate?
The InChIKey is KLPJKDNIYICKNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21ClN2O4S/c1-26-19(23)16-4-2-3-15(13-16)14-21-9-11-22(12-10-21)27(24,25)18-7-5-17(20)6-8-18/h2-8,13H,9-12,14H2,1H3/p+1.
What are the key properties of methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate?
methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate has a molecular weight of 409.92 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 8743933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).