methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate

C13H18N2O4S — CID 47104022

IUPACmethyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C13H18N2O4S/c1-14-7-9-15(10-8-14)20(17,18)12-6-4-3-5-11(12)13(16)19-2/h3-6H,7-10H2,1-2H3
InChIKeyLXTNMGLLBQODQQ-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.41
Rot. Bonds3

About methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate

methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 47104022) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
PubChem CID47104022
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C13H18N2O4S/c1-14-7-9-15(10-8-14)20(17,18)12-6-4-3-5-11(12)13(16)19-2/h3-6H,7-10H2,1-2H3
InChIKeyLXTNMGLLBQODQQ-UHFFFAOYSA-N
XLogP0.41
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
methyl 2-[4-(3-methylphenyl)piperazin-1-yl]sulfonylbenzoate
CID 51263564
methyl 2-methyl-6-(4-methylpiperazin-1-yl)sulfonylpyridine-3-carboxylate
CID 155962435
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
methyl 2-(3-oxopiperazin-1-yl)sulfonylbenzoate
CID 47103900
methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 55436625
methyl 2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078432
methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 51278510
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989607
methyl 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 55366799
2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7483565
methyl 2-[4-(propylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 42990230

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate (CID 47104022) is methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is LXTNMGLLBQODQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-14-7-9-15(10-8-14)20(17,18)12-6-4-3-5-11(12)13(16)19-2/h3-6H,7-10H2,1-2H3.
What are the key properties of methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate?
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 298.36 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 47104022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).