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

C20H25N2O4S+ — CID 8742829

IUPACmethyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(C[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C20H24N2O4S/c1-16-6-8-19(9-7-16)27(24,25)22-12-10-21(11-13-22)15-17-4-3-5-18(14-17)20(23)26-2/h3-9,14H,10-13,15H2,1-2H3/p+1
InChIKeyHJJVGIBTQOMLPU-UHFFFAOYSA-O
MW389.50 g/mol
LogP0.87
Rot. Bonds5

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

methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate (PubChem CID 8742829) has the molecular formula C20H25N2O4S+ and a molecular weight of 389.50 g/mol. Its IUPAC name is methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
PubChem CID8742829
Molecular FormulaC20H25N2O4S+
Molecular Weight389.50 g/mol
Exact Mass389.15
IUPAC Namemethyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(C[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C20H24N2O4S/c1-16-6-8-19(9-7-16)27(24,25)22-12-10-21(11-13-22)15-17-4-3-5-18(14-17)20(23)26-2/h3-9,14H,10-13,15H2,1-2H3/p+1
InChIKeyHJJVGIBTQOMLPU-UHFFFAOYSA-O
XLogP0.87
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8743933
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
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate
CID 8759968
1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9337838
methyl 3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 8687208
1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 4755642
methyl 4-methyl-3-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43922648
1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9337874
methyl 3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 38105840
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate (CID 8742829) is methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate is COC(=O)c1cccc(C[NH+]2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1.
What is the InChIKey of methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate?
The InChIKey is HJJVGIBTQOMLPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2O4S/c1-16-6-8-19(9-7-16)27(24,25)22-12-10-21(11-13-22)15-17-4-3-5-18(14-17)20(23)26-2/h3-9,14H,10-13,15H2,1-2H3/p+1.
What are the key properties of methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate?
methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate has a molecular weight of 389.50 g/mol, XLogP of 0.87, 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-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 8742829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).