dimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate

C16H22N2O6S — CID 119969379

IUPACdimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCCCC2CN)c1
InChIInChI=1S/C16H22N2O6S/c1-23-15(19)11-7-12(16(20)24-2)9-14(8-11)25(21,22)18-6-4-3-5-13(18)10-17/h7-9,13H,3-6,10,17H2,1-2H3
InChIKeyQDFNIXBRLCKSAT-UHFFFAOYSA-N
MW370.43 g/mol
LogP0.76
Rot. Bonds5

About dimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate

dimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate (PubChem CID 119969379) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is dimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
PubChem CID119969379
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Namedimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCCCC2CN)c1
InChIInChI=1S/C16H22N2O6S/c1-23-15(19)11-7-12(16(20)24-2)9-14(8-11)25(21,22)18-6-4-3-5-13(18)10-17/h7-9,13H,3-6,10,17H2,1-2H3
InChIKeyQDFNIXBRLCKSAT-UHFFFAOYSA-N
XLogP0.76
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,4-dicarboxylate;hydrochloride
CID 119969153
methyl 4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-3-methoxybenzoate
CID 120707972
[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-2-yl]methanamine
CID 119969291
methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119969576
dimethyl 5-[3-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
CID 119972049
methyl 3-[2-(aminomethyl)piperidin-1-yl]sulfonyl-4-methylthiophene-2-carboxylate;hydrochloride
CID 120874742
dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 26545109
ethyl 4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 115312454
dimethyl 5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]benzene-1,3-dicarboxylate
CID 55682152
N-[5-[2-(aminomethyl)piperidin-1-yl]sulfonyl-2-methylphenyl]acetamide
CID 119969352
4-[2-(aminomethyl)piperidin-1-yl]sulfonyl-N,N-dimethylbenzamide;hydrochloride
CID 120707986
methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 52505369

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate (CID 119969379) is dimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCCCC2CN)c1.
What is the InChIKey of dimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate?
The InChIKey is QDFNIXBRLCKSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-23-15(19)11-7-12(16(20)24-2)9-14(8-11)25(21,22)18-6-4-3-5-13(18)10-17/h7-9,13H,3-6,10,17H2,1-2H3.
What are the key properties of dimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate?
dimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate has a molecular weight of 370.43 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 119969379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).