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

C14H21ClN2O4S — CID 119969576

IUPACmethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCCCC1CN.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-20-14(17)12-7-2-3-8-13(12)21(18,19)16-9-5-4-6-11(16)10-15;/h2-3,7-8,11H,4-6,9-10,15H2,1H3;1H
InChIKeyDOCJWAHQEBFQEA-UHFFFAOYSA-N
MW348.85 g/mol
LogP1.40
Rot. Bonds4

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

methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride (PubChem CID 119969576) has the molecular formula C14H21ClN2O4S and a molecular weight of 348.85 g/mol. Its IUPAC name is methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
PubChem CID119969576
Molecular FormulaC14H21ClN2O4S
Molecular Weight348.85 g/mol
Exact Mass348.09
IUPAC Namemethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCCCC1CN.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-20-14(17)12-7-2-3-8-13(12)21(18,19)16-9-5-4-6-11(16)10-15;/h2-3,7-8,11H,4-6,9-10,15H2,1H3;1H
InChIKeyDOCJWAHQEBFQEA-UHFFFAOYSA-N
XLogP1.40
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 79028511
dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119969153
methyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119991295
methyl 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119984950
methyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate
CID 120707972
dimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 119969379
methyl 3-[2-(aminomethyl)piperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride
CID 120874742
methyl 3-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylbenzoate
CID 97002280
2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 61407406
methyl 5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylfuran-3-carboxylate
CID 119989012
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969391
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The IUPAC name of methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride (CID 119969576) is methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride.
What is the SMILES notation for methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The canonical SMILES for methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride is COC(=O)c1ccccc1S(=O)(=O)N1CCCCC1CN.Cl.
What is the InChIKey of methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
The InChIKey is DOCJWAHQEBFQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S.ClH/c1-20-14(17)12-7-2-3-8-13(12)21(18,19)16-9-5-4-6-11(16)10-15;/h2-3,7-8,11H,4-6,9-10,15H2,1H3;1H.
What are the key properties of methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride?
methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride has a molecular weight of 348.85 g/mol, XLogP of 1.40, 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)piperidin-1-yl]sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 119969576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).