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

C20H24N2O6S2 — CID 28635499

IUPACmethyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C20H24N2O6S2/c1-16-3-9-19(10-4-16)30(26,27)22-13-11-21(12-14-22)29(24,25)15-17-5-7-18(8-6-17)20(23)28-2/h3-10H,11-15H2,1-2H3
InChIKeyRNUQXZKLYUIZKA-UHFFFAOYSA-N
MW452.55 g/mol
LogP1.62
Rot. Bonds6

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

methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate (PubChem CID 28635499) has the molecular formula C20H24N2O6S2 and a molecular weight of 452.55 g/mol. Its IUPAC name is methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate
PubChem CID28635499
Molecular FormulaC20H24N2O6S2
Molecular Weight452.55 g/mol
Exact Mass452.11
IUPAC Namemethyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C20H24N2O6S2/c1-16-3-9-19(10-4-16)30(26,27)22-13-11-21(12-14-22)29(24,25)15-17-5-7-18(8-6-17)20(23)28-2/h3-10H,11-15H2,1-2H3
InChIKeyRNUQXZKLYUIZKA-UHFFFAOYSA-N
XLogP1.62
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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(4-methylphenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
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(4-methylphenyl)methyl 4-piperidin-1-ylsulfonylbenzoate
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methyl 4-[(4-benzhydrylpiperazin-1-yl)sulfonylmethyl]benzoate
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methyl 4-[(4-morpholin-4-ylsulfonylphenyl)sulfamoylmethyl]benzoate
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1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
methyl 2-methyl-3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43924419
methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate
CID 121187239
methyl 5-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate
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methyl 3-[[4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 38105840

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate?
The IUPAC name of methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate (CID 28635499) is methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate?
The canonical SMILES for methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate is COC(=O)c1ccc(CS(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate?
The InChIKey is RNUQXZKLYUIZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S2/c1-16-3-9-19(10-4-16)30(26,27)22-13-11-21(12-14-22)29(24,25)15-17-5-7-18(8-6-17)20(23)28-2/h3-10H,11-15H2,1-2H3.
What are the key properties of methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate?
methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate has a molecular weight of 452.55 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate is sourced from PubChem (CID 28635499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).