methyl 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzoate;hydrochloride

C15H23ClN2O4S — CID 119984950

IUPACmethyl 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCCC(C)C1CN.Cl
InChIInChI=1S/C15H22N2O4S.ClH/c1-11-6-5-9-17(13(11)10-16)22(19,20)14-8-4-3-7-12(14)15(18)21-2;/h3-4,7-8,11,13H,5-6,9-10,16H2,1-2H3;1H
InChIKeyXSXXOSSSHGCLGL-UHFFFAOYSA-N
MW362.88 g/mol
LogP1.64
Rot. Bonds4

About methyl 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzoate;hydrochloride

methyl 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzoate;hydrochloride (PubChem CID 119984950) has the molecular formula C15H23ClN2O4S and a molecular weight of 362.88 g/mol. Its IUPAC name is methyl 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzoate;hydrochloride
PubChem CID119984950
Molecular FormulaC15H23ClN2O4S
Molecular Weight362.88 g/mol
Exact Mass362.11
IUPAC Namemethyl 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCCC(C)C1CN.Cl
InChIInChI=1S/C15H22N2O4S.ClH/c1-11-6-5-9-17(13(11)10-16)22(19,20)14-8-4-3-7-12(14)15(18)21-2;/h3-4,7-8,11,13H,5-6,9-10,16H2,1-2H3;1H
InChIKeyXSXXOSSSHGCLGL-UHFFFAOYSA-N
XLogP1.64
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119969576
methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 79028511
methyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119991295
[(2R,3S)-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine
CID 124677567
[1-(2,4-difluorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 119984795
[1-(2,5-dimethylfuran-3-yl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 102553899
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
methyl 2-[(2S)-2-methylpiperazin-1-yl]sulfonylbenzoate
CID 82756367
3-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride
CID 119984868
[1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 119984882
[1-(4-bromo-2-chlorophenyl)sulfonyl-3-methylpiperidin-2-yl]methanamine;hydrochloride
CID 119984801
dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119969153

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzoate;hydrochloride (CID 119984950) is methyl 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzoate;hydrochloride is COC(=O)c1ccccc1S(=O)(=O)N1CCCC(C)C1CN.Cl.
What is the InChIKey of methyl 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzoate;hydrochloride?
The InChIKey is XSXXOSSSHGCLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S.ClH/c1-11-6-5-9-17(13(11)10-16)22(19,20)14-8-4-3-7-12(14)15(18)21-2;/h3-4,7-8,11,13H,5-6,9-10,16H2,1-2H3;1H.
What are the key properties of methyl 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzoate;hydrochloride?
methyl 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzoate;hydrochloride has a molecular weight of 362.88 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 119984950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).