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

C16H23ClN2O6S — CID 119979827

IUPACdimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
SMILESCNC1CCN(S(=O)(=O)c2cc(C(=O)OC)ccc2C(=O)OC)CC1.Cl
InChIInChI=1S/C16H22N2O6S.ClH/c1-17-12-6-8-18(9-7-12)25(21,22)14-10-11(15(19)23-2)4-5-13(14)16(20)24-3;/h4-5,10,12,17H,6-9H2,1-3H3;1H
InChIKeyUAEJWTYTQKWDPS-UHFFFAOYSA-N
MW406.89 g/mol
LogP1.05
Rot. Bonds5

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

dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride (PubChem CID 119979827) has the molecular formula C16H23ClN2O6S and a molecular weight of 406.89 g/mol. Its IUPAC name is dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namedimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
PubChem CID119979827
Molecular FormulaC16H23ClN2O6S
Molecular Weight406.89 g/mol
Exact Mass406.10
IUPAC Namedimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
SMILESCNC1CCN(S(=O)(=O)c2cc(C(=O)OC)ccc2C(=O)OC)CC1.Cl
InChIInChI=1S/C16H22N2O6S.ClH/c1-17-12-6-8-18(9-7-12)25(21,22)14-10-11(15(19)23-2)4-5-13(14)16(20)24-3;/h4-5,10,12,17H,6-9H2,1-3H3;1H
InChIKeyUAEJWTYTQKWDPS-UHFFFAOYSA-N
XLogP1.05
TPSA102.01 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 ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119963116
dimethyl 2-[4-(cyclopentanecarbonyl)piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55906541
dimethyl 2-(3-aminopiperidin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 119959481
dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 119980073
dimethyl 2-(4-benzoylpiperazin-1-yl)sulfonylbenzene-1,4-dicarboxylate
CID 55352650
methyl 2-methoxy-4-[4-(methylamino)piperidin-1-yl]sulfonylbenzoate
CID 120710099
dimethyl 2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55434767
methyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate
CID 119987827
methyl 2-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-fluorobenzoate
CID 119987926
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
CID 119987849
methyl 4-fluoro-2-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120714588
dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119969153

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride?
The IUPAC name of dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride (CID 119979827) is dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride.
What is the SMILES notation for dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride?
The canonical SMILES for dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride is CNC1CCN(S(=O)(=O)c2cc(C(=O)OC)ccc2C(=O)OC)CC1.Cl.
What is the InChIKey of dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride?
The InChIKey is UAEJWTYTQKWDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S.ClH/c1-17-12-6-8-18(9-7-12)25(21,22)14-10-11(15(19)23-2)4-5-13(14)16(20)24-3;/h4-5,10,12,17H,6-9H2,1-3H3;1H.
What are the key properties of dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride?
dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride has a molecular weight of 406.89 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride is sourced from PubChem (CID 119979827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).