methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate

C15H23N3O4S — CID 119966716

IUPACmethyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)NCCN2CCNCC2)c1
InChIInChI=1S/C15H23N3O4S/c1-22-15(19)14-4-2-3-13(11-14)12-23(20,21)17-7-10-18-8-5-16-6-9-18/h2-4,11,16-17H,5-10,12H2,1H3
InChIKeyGRJLFAIARSKMLK-UHFFFAOYSA-N
MW341.43 g/mol
LogP-0.20
Rot. Bonds7

About methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate

methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate (PubChem CID 119966716) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate
PubChem CID119966716
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Namemethyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)NCCN2CCNCC2)c1
InChIInChI=1S/C15H23N3O4S/c1-22-15(19)14-4-2-3-13(11-14)12-23(20,21)17-7-10-18-8-5-16-6-9-18/h2-4,11,16-17H,5-10,12H2,1H3
InChIKeyGRJLFAIARSKMLK-UHFFFAOYSA-N
XLogP-0.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-methoxyphenyl)-N-(2-piperazin-1-ylethyl)methanesulfonamide
CID 119966269
methyl 3-(2-piperazin-1-ylethoxymethyl)benzoate
CID 82353020
methyl 3-(3-piperazin-1-ylpropylsulfamoyl)benzoate
CID 119994766
1-phenyl-N-(2-piperazin-1-ylethyl)methanesulfonamide
CID 43599791
1-(3-methoxyphenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide
CID 119994792
methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride
CID 119960840
methyl 3-(3-aminopropylsulfamoylmethyl)benzoate
CID 43605718
methyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride
CID 120707473
methyl 3-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoylmethyl)benzoate
CID 43597483
methyl 3-(tert-butylsulfamoylmethyl)benzoate
CID 62065364
methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
CID 119994439
methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate
CID 115754965

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate?
The IUPAC name of methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate (CID 119966716) is methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate.
What is the SMILES notation for methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate?
The canonical SMILES for methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate is COC(=O)c1cccc(CS(=O)(=O)NCCN2CCNCC2)c1.
What is the InChIKey of methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate?
The InChIKey is GRJLFAIARSKMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-22-15(19)14-4-2-3-13(11-14)12-23(20,21)17-7-10-18-8-5-16-6-9-18/h2-4,11,16-17H,5-10,12H2,1H3.
What are the key properties of methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate?
methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate has a molecular weight of 341.43 g/mol, XLogP of -0.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate is sourced from PubChem (CID 119966716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).