methyl 2-(3-oxopiperazin-1-yl)sulfonylbenzoate

C12H14N2O5S — CID 47103900

IUPACmethyl 2-(3-oxopiperazin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCNC(=O)C1
InChIInChI=1S/C12H14N2O5S/c1-19-12(16)9-4-2-3-5-10(9)20(17,18)14-7-6-13-11(15)8-14/h2-5H,6-8H2,1H3,(H,13,15)
InChIKeyUXWJHJYSUPDWPO-UHFFFAOYSA-N
MW298.32 g/mol
LogP-0.41
Rot. Bonds3

About methyl 2-(3-oxopiperazin-1-yl)sulfonylbenzoate

methyl 2-(3-oxopiperazin-1-yl)sulfonylbenzoate (PubChem CID 47103900) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is methyl 2-(3-oxopiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-(3-oxopiperazin-1-yl)sulfonylbenzoate
PubChem CID47103900
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Namemethyl 2-(3-oxopiperazin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCNC(=O)C1
InChIInChI=1S/C12H14N2O5S/c1-19-12(16)9-4-2-3-5-10(9)20(17,18)14-7-6-13-11(15)8-14/h2-5H,6-8H2,1H3,(H,13,15)
InChIKeyUXWJHJYSUPDWPO-UHFFFAOYSA-N
XLogP-0.41
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
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methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
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methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
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4-[[2-(methylamino)-3-pyridinyl]sulfonyl]piperazin-2-one
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methyl 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzoate
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methyl 2-(2-ethylthiomorpholin-4-yl)sulfonylbenzoate
CID 103698292
methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 63264152
(4-methoxyphenyl) 3-(3-oxopiperazin-1-yl)sulfonylbenzoate
CID 30783557
methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 51278510
methyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate
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methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 8780417

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxopiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 2-(3-oxopiperazin-1-yl)sulfonylbenzoate (CID 47103900) is methyl 2-(3-oxopiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 2-(3-oxopiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 2-(3-oxopiperazin-1-yl)sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCNC(=O)C1.
What is the InChIKey of methyl 2-(3-oxopiperazin-1-yl)sulfonylbenzoate?
The InChIKey is UXWJHJYSUPDWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-19-12(16)9-4-2-3-5-10(9)20(17,18)14-7-6-13-11(15)8-14/h2-5H,6-8H2,1H3,(H,13,15).
What are the key properties of methyl 2-(3-oxopiperazin-1-yl)sulfonylbenzoate?
methyl 2-(3-oxopiperazin-1-yl)sulfonylbenzoate has a molecular weight of 298.32 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxopiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 47103900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).