dimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride

C17H25ClN2O6S — CID 119984455

IUPACdimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCCC(C(C)N)C2)c1.Cl
InChIInChI=1S/C17H24N2O6S.ClH/c1-11(18)12-5-4-6-19(10-12)26(22,23)15-8-13(16(20)24-2)7-14(9-15)17(21)25-3;/h7-9,11-12H,4-6,10,18H2,1-3H3;1H
InChIKeyYZOPUPARKDLKFL-UHFFFAOYSA-N
MW420.92 g/mol
LogP1.43
Rot. Bonds5

About dimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride

dimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride (PubChem CID 119984455) has the molecular formula C17H25ClN2O6S and a molecular weight of 420.92 g/mol. Its IUPAC name is dimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namedimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
PubChem CID119984455
Molecular FormulaC17H25ClN2O6S
Molecular Weight420.92 g/mol
Exact Mass420.11
IUPAC Namedimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCCC(C(C)N)C2)c1.Cl
InChIInChI=1S/C17H24N2O6S.ClH/c1-11(18)12-5-4-6-19(10-12)26(22,23)15-8-13(16(20)24-2)7-14(9-15)17(21)25-3;/h7-9,11-12H,4-6,10,18H2,1-3H3;1H
InChIKeyYZOPUPARKDLKFL-UHFFFAOYSA-N
XLogP1.43
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119984527
4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzamide;hydrochloride
CID 119984385
methyl 2-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride
CID 119984692
1-[1-(3-bromo-5-methoxyphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710916
dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
CID 119972049
1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-3-yl]ethanamine;hydrochloride
CID 119984380
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984215
4-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxamide;hydrochloride
CID 119984390
dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 119980073
1-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 55257807
1-[1-(4-ethylsulfonylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984263
methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate
CID 119974740

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride?
The IUPAC name of dimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride (CID 119984455) is dimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride.
What is the SMILES notation for dimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride?
The canonical SMILES for dimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCCC(C(C)N)C2)c1.Cl.
What is the InChIKey of dimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride?
The InChIKey is YZOPUPARKDLKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6S.ClH/c1-11(18)12-5-4-6-19(10-12)26(22,23)15-8-13(16(20)24-2)7-14(9-15)17(21)25-3;/h7-9,11-12H,4-6,10,18H2,1-3H3;1H.
What are the key properties of dimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride?
dimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride has a molecular weight of 420.92 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride is sourced from PubChem (CID 119984455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).