methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride

C14H21ClN2O4S — CID 119960840

IUPACmethyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CS(=O)(=O)NC2CCNCC2)c1.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-20-14(17)12-4-2-3-11(9-12)10-21(18,19)16-13-5-7-15-8-6-13;/h2-4,9,13,15-16H,5-8,10H2,1H3;1H
InChIKeyDGFTZGOHPVTOTC-UHFFFAOYSA-N
MW348.85 g/mol
LogP1.07
Rot. Bonds5

About methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride

methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride (PubChem CID 119960840) has the molecular formula C14H21ClN2O4S and a molecular weight of 348.85 g/mol. Its IUPAC name is methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride
PubChem CID119960840
Molecular FormulaC14H21ClN2O4S
Molecular Weight348.85 g/mol
Exact Mass348.09
IUPAC Namemethyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CS(=O)(=O)NC2CCNCC2)c1.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-20-14(17)12-4-2-3-11(9-12)10-21(18,19)16-13-5-7-15-8-6-13;/h2-4,9,13,15-16H,5-8,10H2,1H3;1H
InChIKeyDGFTZGOHPVTOTC-UHFFFAOYSA-N
XLogP1.07
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(3-azabicyclo[3.1.0]hexan-6-ylsulfamoylmethyl)benzoate
CID 43597483
methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate
CID 119966716
methyl 3-[[piperidin-4-yl(propyl)sulfamoyl]methyl]benzoate;hydrochloride
CID 119994180
methyl 4-[[(3R)-piperidin-3-yl]sulfamoylmethyl]benzoate
CID 104645715
methyl 3-(tert-butylsulfamoylmethyl)benzoate
CID 62065364
methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate
CID 115992108
methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate
CID 115754965
methyl 3-[[ethyl(piperidin-4-yl)amino]methyl]benzoate
CID 60805783
methyl 3-[[piperidin-4-yl(propyl)amino]methyl]benzoate;hydrochloride
CID 120835573
methyl 3-[(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)sulfamoylmethyl]benzoate
CID 120722237
sodium (3-methoxycarbonylphenyl)methanesulfonate
CID 112705013
methyl 3-(3-aminopropylsulfamoylmethyl)benzoate
CID 43605718

Frequently Asked Questions

What is the IUPAC name of methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride?
The IUPAC name of methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride (CID 119960840) is methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride.
What is the SMILES notation for methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride?
The canonical SMILES for methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride is COC(=O)c1cccc(CS(=O)(=O)NC2CCNCC2)c1.Cl.
What is the InChIKey of methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride?
The InChIKey is DGFTZGOHPVTOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S.ClH/c1-20-14(17)12-4-2-3-11(9-12)10-21(18,19)16-13-5-7-15-8-6-13;/h2-4,9,13,15-16H,5-8,10H2,1H3;1H.
What are the key properties of methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride?
methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride has a molecular weight of 348.85 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride is sourced from PubChem (CID 119960840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).