methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate

C20H24N2O4S — CID 113078599

IUPACmethyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate
SMILESCCc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)OC)cc3)CC2)cc1
InChIInChI=1S/C20H24N2O4S/c1-3-16-4-10-19(11-5-16)27(24,25)22-14-12-21(13-15-22)18-8-6-17(7-9-18)20(23)26-2/h4-11H,3,12-15H2,1-2H3
InChIKeyJFDJQHSWKPKLTB-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.55
Rot. Bonds5

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

methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate (PubChem CID 113078599) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate
PubChem CID113078599
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Namemethyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate
SMILESCCc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)OC)cc3)CC2)cc1
InChIInChI=1S/C20H24N2O4S/c1-3-16-4-10-19(11-5-16)27(24,25)22-14-12-21(13-15-22)18-8-6-17(7-9-18)20(23)26-2/h4-11H,3,12-15H2,1-2H3
InChIKeyJFDJQHSWKPKLTB-UHFFFAOYSA-N
XLogP2.55
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethylphenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 113075945
methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078610
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate
CID 28635499
methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 26527277
1-(3-chloro-4-methoxyphenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 113077144
1-(3,4-dimethylphenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 2198495
1-(3,4-dimethylphenyl)sulfonyl-4-(4-ethylphenyl)piperazine
CID 113075942
1-(3,4-difluorophenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 113081413
methyl 4-(4-cyclopropylidenepiperidin-1-yl)sulfonylbenzoate
CID 121187239
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate (CID 113078599) is methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate is CCc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)OC)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate?
The InChIKey is JFDJQHSWKPKLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-3-16-4-10-19(11-5-16)27(24,25)22-14-12-21(13-15-22)18-8-6-17(7-9-18)20(23)26-2/h4-11H,3,12-15H2,1-2H3.
What are the key properties of methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate?
methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate has a molecular weight of 388.49 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate is sourced from PubChem (CID 113078599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).