methyl 3-[[piperidin-4-yl(propyl)sulfamoyl]methyl]benzoate;hydrochloride

C17H27ClN2O4S — CID 119994180

IUPACmethyl 3-[[piperidin-4-yl(propyl)sulfamoyl]methyl]benzoate;hydrochloride
SMILESCCCN(C1CCNCC1)S(=O)(=O)Cc1cccc(C(=O)OC)c1.Cl
InChIInChI=1S/C17H26N2O4S.ClH/c1-3-11-19(16-7-9-18-10-8-16)24(21,22)13-14-5-4-6-15(12-14)17(20)23-2;/h4-6,12,16,18H,3,7-11,13H2,1-2H3;1H
InChIKeyWCTMJPPNJYMQCV-UHFFFAOYSA-N
MW390.93 g/mol
LogP2.19
Rot. Bonds7

About methyl 3-[[piperidin-4-yl(propyl)sulfamoyl]methyl]benzoate;hydrochloride

methyl 3-[[piperidin-4-yl(propyl)sulfamoyl]methyl]benzoate;hydrochloride (PubChem CID 119994180) has the molecular formula C17H27ClN2O4S and a molecular weight of 390.93 g/mol. Its IUPAC name is methyl 3-[[piperidin-4-yl(propyl)sulfamoyl]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[piperidin-4-yl(propyl)sulfamoyl]methyl]benzoate;hydrochloride
PubChem CID119994180
Molecular FormulaC17H27ClN2O4S
Molecular Weight390.93 g/mol
Exact Mass390.14
IUPAC Namemethyl 3-[[piperidin-4-yl(propyl)sulfamoyl]methyl]benzoate;hydrochloride
SMILESCCCN(C1CCNCC1)S(=O)(=O)Cc1cccc(C(=O)OC)c1.Cl
InChIInChI=1S/C17H26N2O4S.ClH/c1-3-11-19(16-7-9-18-10-8-16)24(21,22)13-14-5-4-6-15(12-14)17(20)23-2;/h4-6,12,16,18H,3,7-11,13H2,1-2H3;1H
InChIKeyWCTMJPPNJYMQCV-UHFFFAOYSA-N
XLogP2.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.93
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methoxyphenyl)-N-piperidin-4-yl-N-propylmethanesulfonamide
CID 119993734
methyl 3-[[piperidin-4-yl(propyl)amino]methyl]benzoate;hydrochloride
CID 120835573
N-piperidin-4-yl-N-propyl-1-[3-(trifluoromethyl)phenyl]methanesulfonamide;hydrochloride
CID 119994035
methyl 3-(piperidin-4-ylsulfamoylmethyl)benzoate;hydrochloride
CID 119960840
methyl 3-chloro-4-[piperidin-4-yl(propyl)sulfamoyl]benzoate;hydrochloride
CID 119993955
methyl 3-methyl-4-[piperidin-4-yl(propyl)sulfamoyl]benzoate
CID 119994102
methyl 3-[[ethyl(piperidin-4-yl)amino]methyl]benzoate
CID 60805783
1-(3,5-dichlorophenyl)-N-piperidin-4-yl-N-propylmethanesulfonamide;hydrochloride
CID 119993751
methyl 3-[[azepan-4-yl(ethyl)amino]methyl]benzoate;hydrochloride
CID 120844863
3-[[cyclopropyl(2-methoxyethyl)sulfamoyl]methyl]benzoic acid
CID 60950870
1-(3,5-dichlorophenyl)-N-piperidin-4-yl-N-propylmethanesulfonamide
CID 119993752
methyl 2-methyl-3-[piperidin-4-yl(propyl)sulfamoyl]benzoate
CID 119993890

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[piperidin-4-yl(propyl)sulfamoyl]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[[piperidin-4-yl(propyl)sulfamoyl]methyl]benzoate;hydrochloride (CID 119994180) is methyl 3-[[piperidin-4-yl(propyl)sulfamoyl]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[[piperidin-4-yl(propyl)sulfamoyl]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[[piperidin-4-yl(propyl)sulfamoyl]methyl]benzoate;hydrochloride is CCCN(C1CCNCC1)S(=O)(=O)Cc1cccc(C(=O)OC)c1.Cl.
What is the InChIKey of methyl 3-[[piperidin-4-yl(propyl)sulfamoyl]methyl]benzoate;hydrochloride?
The InChIKey is WCTMJPPNJYMQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S.ClH/c1-3-11-19(16-7-9-18-10-8-16)24(21,22)13-14-5-4-6-15(12-14)17(20)23-2;/h4-6,12,16,18H,3,7-11,13H2,1-2H3;1H.
What are the key properties of methyl 3-[[piperidin-4-yl(propyl)sulfamoyl]methyl]benzoate;hydrochloride?
methyl 3-[[piperidin-4-yl(propyl)sulfamoyl]methyl]benzoate;hydrochloride has a molecular weight of 390.93 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[piperidin-4-yl(propyl)sulfamoyl]methyl]benzoate;hydrochloride is sourced from PubChem (CID 119994180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).