methyl 3-[(3,3-dimethylpiperidin-2-yl)methylsulfamoyl]benzoate;hydrochloride

C16H25ClN2O4S — CID 120666424

IUPACmethyl 3-[(3,3-dimethylpiperidin-2-yl)methylsulfamoyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(S(=O)(=O)NCC2NCCCC2(C)C)c1.Cl
InChIInChI=1S/C16H24N2O4S.ClH/c1-16(2)8-5-9-17-14(16)11-18-23(20,21)13-7-4-6-12(10-13)15(19)22-3;/h4,6-7,10,14,17-18H,5,8-9,11H2,1-3H3;1H
InChIKeyKUMZSNVHRCLFTL-UHFFFAOYSA-N
MW376.91 g/mol
LogP1.95
Rot. Bonds5

About methyl 3-[(3,3-dimethylpiperidin-2-yl)methylsulfamoyl]benzoate;hydrochloride

methyl 3-[(3,3-dimethylpiperidin-2-yl)methylsulfamoyl]benzoate;hydrochloride (PubChem CID 120666424) has the molecular formula C16H25ClN2O4S and a molecular weight of 376.91 g/mol. Its IUPAC name is methyl 3-[(3,3-dimethylpiperidin-2-yl)methylsulfamoyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(3,3-dimethylpiperidin-2-yl)methylsulfamoyl]benzoate;hydrochloride
PubChem CID120666424
Molecular FormulaC16H25ClN2O4S
Molecular Weight376.91 g/mol
Exact Mass376.12
IUPAC Namemethyl 3-[(3,3-dimethylpiperidin-2-yl)methylsulfamoyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(S(=O)(=O)NCC2NCCCC2(C)C)c1.Cl
InChIInChI=1S/C16H24N2O4S.ClH/c1-16(2)8-5-9-17-14(16)11-18-23(20,21)13-7-4-6-12(10-13)15(19)22-3;/h4,6-7,10,14,17-18H,5,8-9,11H2,1-3H3;1H
InChIKeyKUMZSNVHRCLFTL-UHFFFAOYSA-N
XLogP1.95
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62540597
5-[(3,3-dimethylpiperidin-2-yl)methylsulfamoyl]-2-methoxybenzamide;hydrochloride
CID 120666289
N-[4-[(3,3-dimethylpiperidin-2-yl)methylsulfamoyl]phenyl]acetamide
CID 120666406
methyl 3-(morpholin-3-ylmethylsulfamoyl)benzoate
CID 103548901
N-[(3,3-dimethylpiperidin-2-yl)methyl]-2-fluoro-4,5-dimethoxybenzenesulfonamide
CID 120666342
N-[(3,3-dimethylpiperidin-2-yl)methyl]-2,3,4-trifluorobenzenesulfonamide
CID 120714107
methyl 3-[3-(methylamino)propylsulfamoyl]benzoate
CID 43605987
3-propanoyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 119974575
methyl 3-[(2-ethyl-2-hydroxybutyl)sulfamoyl]benzoate
CID 65113181
3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
CID 43093020
methyl 3-(prop-2-enylsulfamoyl)benzoate
CID 60624016
methyl 3-(2-methylprop-2-enylsulfamoyl)benzoate
CID 114616574

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,3-dimethylpiperidin-2-yl)methylsulfamoyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[(3,3-dimethylpiperidin-2-yl)methylsulfamoyl]benzoate;hydrochloride (CID 120666424) is methyl 3-[(3,3-dimethylpiperidin-2-yl)methylsulfamoyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[(3,3-dimethylpiperidin-2-yl)methylsulfamoyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[(3,3-dimethylpiperidin-2-yl)methylsulfamoyl]benzoate;hydrochloride is COC(=O)c1cccc(S(=O)(=O)NCC2NCCCC2(C)C)c1.Cl.
What is the InChIKey of methyl 3-[(3,3-dimethylpiperidin-2-yl)methylsulfamoyl]benzoate;hydrochloride?
The InChIKey is KUMZSNVHRCLFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S.ClH/c1-16(2)8-5-9-17-14(16)11-18-23(20,21)13-7-4-6-12(10-13)15(19)22-3;/h4,6-7,10,14,17-18H,5,8-9,11H2,1-3H3;1H.
What are the key properties of methyl 3-[(3,3-dimethylpiperidin-2-yl)methylsulfamoyl]benzoate;hydrochloride?
methyl 3-[(3,3-dimethylpiperidin-2-yl)methylsulfamoyl]benzoate;hydrochloride has a molecular weight of 376.91 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,3-dimethylpiperidin-2-yl)methylsulfamoyl]benzoate;hydrochloride is sourced from PubChem (CID 120666424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).