dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride

C16H23ClN2O6S — CID 119969153

IUPACdimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCCCC2CN)c1.Cl
InChIInChI=1S/C16H22N2O6S.ClH/c1-23-15(19)11-6-7-13(16(20)24-2)14(9-11)25(21,22)18-8-4-3-5-12(18)10-17;/h6-7,9,12H,3-5,8,10,17H2,1-2H3;1H
InChIKeyIWTNXCSWJZVBEE-UHFFFAOYSA-N
MW406.89 g/mol
LogP1.18
Rot. Bonds5

About dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride

dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride (PubChem CID 119969153) has the molecular formula C16H23ClN2O6S and a molecular weight of 406.89 g/mol. Its IUPAC name is dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namedimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
PubChem CID119969153
Molecular FormulaC16H23ClN2O6S
Molecular Weight406.89 g/mol
Exact Mass406.10
IUPAC Namedimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCCCC2CN)c1.Cl
InChIInChI=1S/C16H22N2O6S.ClH/c1-23-15(19)11-6-7-13(16(20)24-2)14(9-11)25(21,22)18-8-4-3-5-12(18)10-17;/h6-7,9,12H,3-5,8,10,17H2,1-2H3;1H
InChIKeyIWTNXCSWJZVBEE-UHFFFAOYSA-N
XLogP1.18
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119969576
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 4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzoate
CID 85496512
ethyl 3-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-4-methylbenzoate
CID 120711644
dimethyl 2-[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 97245733
methyl 4-chloro-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 66261324
dimethyl 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55906541
dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119979827
dimethyl 2-(3-aminopiperidin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 119959481
methyl 4-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate
CID 119965486
methyl 5-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-2-methylfuran-3-carboxylate
CID 119989012

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride?
The IUPAC name of dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride (CID 119969153) is dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride.
What is the SMILES notation for dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride?
The canonical SMILES for dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride is COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)N2CCCCC2CN)c1.Cl.
What is the InChIKey of dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride?
The InChIKey is IWTNXCSWJZVBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S.ClH/c1-23-15(19)11-6-7-13(16(20)24-2)14(9-11)25(21,22)18-8-4-3-5-12(18)10-17;/h6-7,9,12H,3-5,8,10,17H2,1-2H3;1H.
What are the key properties of dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride?
dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride has a molecular weight of 406.89 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride is sourced from PubChem (CID 119969153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).