methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate

C13H18N2O4S — CID 119961744

IUPACmethyl 2-(piperazin-1-ylsulfonylmethyl)benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)N1CCNCC1
InChIInChI=1S/C13H18N2O4S/c1-19-13(16)12-5-3-2-4-11(12)10-20(17,18)15-8-6-14-7-9-15/h2-5,14H,6-10H2,1H3
InChIKeyUBLKUDIYKZZUHN-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.21
Rot. Bonds4

About methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate

methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate (PubChem CID 119961744) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(piperazin-1-ylsulfonylmethyl)benzoate
PubChem CID119961744
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 2-(piperazin-1-ylsulfonylmethyl)benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)N1CCNCC1
InChIInChI=1S/C13H18N2O4S/c1-19-13(16)12-5-3-2-4-11(12)10-20(17,18)15-8-6-14-7-9-15/h2-5,14H,6-10H2,1H3
InChIKeyUBLKUDIYKZZUHN-UHFFFAOYSA-N
XLogP0.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 2-(azetidine-3-carbonylsulfamoylmethyl)benzoate
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methyl 2-[(2-ethylpiperazin-1-yl)methyl]benzoate
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methyl 2-[(3-methylpiperidin-4-yl)sulfamoylmethyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate?
The IUPAC name of methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate (CID 119961744) is methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate.
What is the SMILES notation for methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate?
The canonical SMILES for methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate is COC(=O)c1ccccc1CS(=O)(=O)N1CCNCC1.
What is the InChIKey of methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate?
The InChIKey is UBLKUDIYKZZUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-13(16)12-5-3-2-4-11(12)10-20(17,18)15-8-6-14-7-9-15/h2-5,14H,6-10H2,1H3.
What are the key properties of methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate?
methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate has a molecular weight of 298.36 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate is sourced from PubChem (CID 119961744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).