methyl 2-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride

C16H25ClN2O4S — CID 119978272

IUPACmethyl 2-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2cccc(C(=O)OC)c2C)CC1.Cl
InChIInChI=1S/C16H24N2O4S.ClH/c1-12-14(16(19)22-3)5-4-6-15(12)23(20,21)18-9-7-13(8-10-18)11-17-2;/h4-6,13,17H,7-11H2,1-3H3;1H
InChIKeyGXSWCJZMGIPXFW-UHFFFAOYSA-N
MW376.91 g/mol
LogP1.82
Rot. Bonds5

About methyl 2-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride

methyl 2-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride (PubChem CID 119978272) has the molecular formula C16H25ClN2O4S and a molecular weight of 376.91 g/mol. Its IUPAC name is methyl 2-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
PubChem CID119978272
Molecular FormulaC16H25ClN2O4S
Molecular Weight376.91 g/mol
Exact Mass376.12
IUPAC Namemethyl 2-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2cccc(C(=O)OC)c2C)CC1.Cl
InChIInChI=1S/C16H24N2O4S.ClH/c1-12-14(16(19)22-3)5-4-6-15(12)23(20,21)18-9-7-13(8-10-18)11-17-2;/h4-6,13,17H,7-11H2,1-3H3;1H
InChIKeyGXSWCJZMGIPXFW-UHFFFAOYSA-N
XLogP1.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
CID 119990476
methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 63264152
1-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263835
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
methyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119991295
1-[1-(2-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120709661
methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 51278510
methyl 3-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylbenzoate
CID 97002280
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119977610
N-[[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990524
methyl 2-methyl-3-[2-(methylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 119973087

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 2-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride (CID 119978272) is methyl 2-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 2-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 2-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride is CNCC1CCN(S(=O)(=O)c2cccc(C(=O)OC)c2C)CC1.Cl.
What is the InChIKey of methyl 2-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The InChIKey is GXSWCJZMGIPXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S.ClH/c1-12-14(16(19)22-3)5-4-6-15(12)23(20,21)18-9-7-13(8-10-18)11-17-2;/h4-6,13,17H,7-11H2,1-3H3;1H.
What are the key properties of methyl 2-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
methyl 2-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride has a molecular weight of 376.91 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 119978272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).