methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate

C19H22N2O4S — CID 31699946

IUPACmethyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H22N2O4S/c1-25-19(22)17-8-5-9-18(14-17)26(23,24)21-12-10-20(11-13-21)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3
InChIKeyXARJPYJCSHTNQA-UHFFFAOYSA-N
MW374.46 g/mol
LogP1.98
Rot. Bonds5

About methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate

methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 31699946) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
PubChem CID31699946
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Namemethyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C19H22N2O4S/c1-25-19(22)17-8-5-9-18(14-17)26(23,24)21-12-10-20(11-13-21)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3
InChIKeyXARJPYJCSHTNQA-UHFFFAOYSA-N
XLogP1.98
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 8757915
methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate
CID 31770724
methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 32691258
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 42971821
methyl 3-[[3-(4-benzylpiperazin-1-yl)sulfonylbenzoyl]amino]thiophene-2-carboxylate
CID 55413124
N-benzyl-3-(4-benzylpiperazin-1-yl)sulfonyl-N-methylbenzamide
CID 39230100
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 42971999
methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43920302
[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
CID 29262036
N-(2-acetylphenyl)-3-(4-benzylpiperazin-1-yl)sulfonylbenzamide
CID 42993180
3-(4-benzylpiperazin-1-yl)sulfonyl-N-(4-ethoxyphenyl)benzamide
CID 26915695
methyl 3-[[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 31376382

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate (CID 31699946) is methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is XARJPYJCSHTNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-25-19(22)17-8-5-9-18(14-17)26(23,24)21-12-10-20(11-13-21)15-16-6-3-2-4-7-16/h2-9,14H,10-13,15H2,1H3.
What are the key properties of methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate?
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 374.46 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 31699946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).