methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate

C18H20N2O4S — CID 113078504

IUPACmethyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C18H20N2O4S/c1-24-18(21)15-6-5-7-16(14-15)19-10-12-20(13-11-19)25(22,23)17-8-3-2-4-9-17/h2-9,14H,10-13H2,1H3
InChIKeyZLSSZBXPUNUSSH-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.98
Rot. Bonds4

About methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate

methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate (PubChem CID 113078504) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate
PubChem CID113078504
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Namemethyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C18H20N2O4S/c1-24-18(21)15-6-5-7-16(14-15)19-10-12-20(13-11-19)25(22,23)17-8-3-2-4-9-17/h2-9,14H,10-13H2,1H3
InChIKeyZLSSZBXPUNUSSH-UHFFFAOYSA-N
XLogP1.98
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946
methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078610
methyl 4-(3-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 113078493
methyl 3-piperazin-1-ylsulfonylbenzoate
CID 39384372
(4-fluorophenyl) 3-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 18230397
methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate
CID 31770724
methyl 4-[4-(2-chlorophenyl)piperazin-1-yl]sulfonylbenzoate
CID 26527277
methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate
CID 47034018
methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078599
methyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate
CID 51263564
1-[3-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]phenyl]ethanone
CID 113078159
methyl 3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoate
CID 113078439

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate (CID 113078504) is methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate is COC(=O)c1cccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate?
The InChIKey is ZLSSZBXPUNUSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-24-18(21)15-6-5-7-16(14-15)19-10-12-20(13-11-19)25(22,23)17-8-3-2-4-9-17/h2-9,14H,10-13H2,1H3.
What are the key properties of methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate?
methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate has a molecular weight of 360.44 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 113078504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).