methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride

C15H23ClN2O4S — CID 119964023

IUPACmethyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CS(=O)(=O)N2CCC(CN)CC2)c1.Cl
InChIInChI=1S/C15H22N2O4S.ClH/c1-21-15(18)14-4-2-3-13(9-14)11-22(19,20)17-7-5-12(10-16)6-8-17;/h2-4,9,12H,5-8,10-11,16H2,1H3;1H
InChIKeyPXQRVGSFCMAQKQ-UHFFFAOYSA-N
MW362.88 g/mol
LogP1.40
Rot. Bonds5

About methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride

methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride (PubChem CID 119964023) has the molecular formula C15H23ClN2O4S and a molecular weight of 362.88 g/mol. Its IUPAC name is methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
PubChem CID119964023
Molecular FormulaC15H23ClN2O4S
Molecular Weight362.88 g/mol
Exact Mass362.11
IUPAC Namemethyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc(CS(=O)(=O)N2CCC(CN)CC2)c1.Cl
InChIInChI=1S/C15H22N2O4S.ClH/c1-21-15(18)14-4-2-3-13(9-14)11-22(19,20)17-7-5-12(10-16)6-8-17;/h2-4,9,12H,5-8,10-11,16H2,1H3;1H
InChIKeyPXQRVGSFCMAQKQ-UHFFFAOYSA-N
XLogP1.40
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
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methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 115301822
methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate
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methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119963710
methyl 3-[(4-pyrrolidin-2-ylpiperidin-1-yl)sulfonylmethyl]benzoate;hydrochloride
CID 120714285
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528
methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 120778026
methyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 120765840
(1-benzylsulfonylpiperidin-4-yl)methanamine
CID 43605269
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride (CID 119964023) is methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride is COC(=O)c1cccc(CS(=O)(=O)N2CCC(CN)CC2)c1.Cl.
What is the InChIKey of methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride?
The InChIKey is PXQRVGSFCMAQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S.ClH/c1-21-15(18)14-4-2-3-13(9-14)11-22(19,20)17-7-5-12(10-16)6-8-17;/h2-4,9,12H,5-8,10-11,16H2,1H3;1H.
What are the key properties of methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride?
methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride has a molecular weight of 362.88 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride is sourced from PubChem (CID 119964023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).