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

C16H24Cl2N2O4S — CID 119993955

IUPACmethyl 3-chloro-4-[piperidin-4-yl(propyl)sulfamoyl]benzoate;hydrochloride
SMILESCCCN(C1CCNCC1)S(=O)(=O)c1ccc(C(=O)OC)cc1Cl.Cl
InChIInChI=1S/C16H23ClN2O4S.ClH/c1-3-10-19(13-6-8-18-9-7-13)24(21,22)15-5-4-12(11-14(15)17)16(20)23-2;/h4-5,11,13,18H,3,6-10H2,1-2H3;1H
InChIKeyKZPTVUMGROIRAA-UHFFFAOYSA-N
MW411.35 g/mol
LogP2.70
Rot. Bonds6

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

methyl 3-chloro-4-[piperidin-4-yl(propyl)sulfamoyl]benzoate;hydrochloride (PubChem CID 119993955) has the molecular formula C16H24Cl2N2O4S and a molecular weight of 411.35 g/mol. Its IUPAC name is methyl 3-chloro-4-[piperidin-4-yl(propyl)sulfamoyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-chloro-4-[piperidin-4-yl(propyl)sulfamoyl]benzoate;hydrochloride
PubChem CID119993955
Molecular FormulaC16H24Cl2N2O4S
Molecular Weight411.35 g/mol
Exact Mass410.08
IUPAC Namemethyl 3-chloro-4-[piperidin-4-yl(propyl)sulfamoyl]benzoate;hydrochloride
SMILESCCCN(C1CCNCC1)S(=O)(=O)c1ccc(C(=O)OC)cc1Cl.Cl
InChIInChI=1S/C16H23ClN2O4S.ClH/c1-3-10-19(13-6-8-18-9-7-13)24(21,22)15-5-4-12(11-14(15)17)16(20)23-2;/h4-5,11,13,18H,3,6-10H2,1-2H3;1H
InChIKeyKZPTVUMGROIRAA-UHFFFAOYSA-N
XLogP2.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-methyl-4-[piperidin-4-yl(propyl)sulfamoyl]benzoate
CID 119994102
methyl 3-methyl-4-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 119976762
2-chloro-4-fluoro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 60807123
methyl 2-methyl-3-[piperidin-4-yl(propyl)sulfamoyl]benzoate
CID 119993890
methyl 3-[[piperidin-4-yl(propyl)sulfamoyl]methyl]benzoate;hydrochloride
CID 119994180
2,3-dichloro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 60806599
methyl 2-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 119976798
methyl 4-chloro-3-[[methyl(piperidin-4-yl)amino]methyl]benzoate;hydrochloride
CID 120835241
methyl 4-chloro-3-[[propyl(pyrrolidin-3-yl)amino]methyl]benzoate
CID 120838250
methyl 3-chloro-4-(dimethylsulfamoyl)benzoate
CID 52857534
2-chloro-N-ethyl-4-fluoro-N-piperidin-4-ylbenzenesulfonamide
CID 60806432
methyl 3-chloro-4-(pyrrolidin-3-ylsulfamoyl)benzoate
CID 119967067

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[piperidin-4-yl(propyl)sulfamoyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-chloro-4-[piperidin-4-yl(propyl)sulfamoyl]benzoate;hydrochloride (CID 119993955) is methyl 3-chloro-4-[piperidin-4-yl(propyl)sulfamoyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-chloro-4-[piperidin-4-yl(propyl)sulfamoyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-chloro-4-[piperidin-4-yl(propyl)sulfamoyl]benzoate;hydrochloride is CCCN(C1CCNCC1)S(=O)(=O)c1ccc(C(=O)OC)cc1Cl.Cl.
What is the InChIKey of methyl 3-chloro-4-[piperidin-4-yl(propyl)sulfamoyl]benzoate;hydrochloride?
The InChIKey is KZPTVUMGROIRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O4S.ClH/c1-3-10-19(13-6-8-18-9-7-13)24(21,22)15-5-4-12(11-14(15)17)16(20)23-2;/h4-5,11,13,18H,3,6-10H2,1-2H3;1H.
What are the key properties of methyl 3-chloro-4-[piperidin-4-yl(propyl)sulfamoyl]benzoate;hydrochloride?
methyl 3-chloro-4-[piperidin-4-yl(propyl)sulfamoyl]benzoate;hydrochloride has a molecular weight of 411.35 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[piperidin-4-yl(propyl)sulfamoyl]benzoate;hydrochloride is sourced from PubChem (CID 119993955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).