dimethyl 5-[[2-(aminomethyl)cyclohexyl]sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride

C17H25ClN2O6S — CID 119986267

IUPACdimethyl 5-[[2-(aminomethyl)cyclohexyl]sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NC2CCCCC2CN)c1.Cl
InChIInChI=1S/C17H24N2O6S.ClH/c1-24-16(20)12-7-13(17(21)25-2)9-14(8-12)26(22,23)19-15-6-4-3-5-11(15)10-18;/h7-9,11,15,19H,3-6,10,18H2,1-2H3;1H
InChIKeyAUKWIURJRHEHCW-UHFFFAOYSA-N
MW420.92 g/mol
LogP1.48
Rot. Bonds6

About dimethyl 5-[[2-(aminomethyl)cyclohexyl]sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride

dimethyl 5-[[2-(aminomethyl)cyclohexyl]sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride (PubChem CID 119986267) has the molecular formula C17H25ClN2O6S and a molecular weight of 420.92 g/mol. Its IUPAC name is dimethyl 5-[[2-(aminomethyl)cyclohexyl]sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namedimethyl 5-[[2-(aminomethyl)cyclohexyl]sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride
PubChem CID119986267
Molecular FormulaC17H25ClN2O6S
Molecular Weight420.92 g/mol
Exact Mass420.11
IUPAC Namedimethyl 5-[[2-(aminomethyl)cyclohexyl]sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NC2CCCCC2CN)c1.Cl
InChIInChI=1S/C17H24N2O6S.ClH/c1-24-16(20)12-7-13(17(21)25-2)9-14(8-12)26(22,23)19-15-6-4-3-5-11(15)10-18;/h7-9,11,15,19H,3-6,10,18H2,1-2H3;1H
InChIKeyAUKWIURJRHEHCW-UHFFFAOYSA-N
XLogP1.48
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze dimethyl 5-[[2-(aminomethyl)cyclohexyl]sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride with MolForge

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Related Compounds

methyl 4-[[(1R,2S)-2-(aminomethyl)cyclohexyl]sulfamoyl]-2-chlorobenzoate
CID 124687158
methyl 4-[[2-(aminomethyl)cyclohexyl]sulfamoyl]-2-methoxybenzoate
CID 120711172
N-[2-(aminomethyl)cyclopentyl]-4-methoxy-3,5-dimethylbenzenesulfonamide;hydrochloride
CID 119985813
methyl 4-[[2-(aminomethyl)cyclopentyl]sulfamoyl]-3-methoxybenzoate
CID 120711044
N-[2-(aminomethyl)cyclohexyl]-3,5-difluorobenzenesulfonamide;hydrochloride
CID 119986072
3-[[2-(aminomethyl)cyclohexyl]sulfamoyl]-N,N-dimethylbenzamide;hydrochloride
CID 119986214
N-[2-(aminomethyl)cyclohexyl]-3,4,5-trifluorobenzenesulfonamide
CID 119986443
N-[2-(aminomethyl)cyclopentyl]-4-methoxybenzenesulfonamide;hydrochloride
CID 119985790
4-[[2-(aminomethyl)cyclohexyl]sulfamoyl]-N,N-diethylbenzamide;hydrochloride
CID 119986423
N-[2-(aminomethyl)cyclohexyl]-3-methylbenzenesulfonamide;hydrochloride
CID 119986263
N-[2-(aminomethyl)cyclopentyl]-3-bromo-4-methoxybenzenesulfonamide;hydrochloride
CID 119985927
methyl 5-[[2-(aminomethyl)cyclopentyl]sulfamoyl]-1,3-thiazole-4-carboxylate
CID 120875277

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(aminomethyl)cyclohexyl]sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride?
The IUPAC name of dimethyl 5-[[2-(aminomethyl)cyclohexyl]sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride (CID 119986267) is dimethyl 5-[[2-(aminomethyl)cyclohexyl]sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride.
What is the SMILES notation for dimethyl 5-[[2-(aminomethyl)cyclohexyl]sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride?
The canonical SMILES for dimethyl 5-[[2-(aminomethyl)cyclohexyl]sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NC2CCCCC2CN)c1.Cl.
What is the InChIKey of dimethyl 5-[[2-(aminomethyl)cyclohexyl]sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride?
The InChIKey is AUKWIURJRHEHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6S.ClH/c1-24-16(20)12-7-13(17(21)25-2)9-14(8-12)26(22,23)19-15-6-4-3-5-11(15)10-18;/h7-9,11,15,19H,3-6,10,18H2,1-2H3;1H.
What are the key properties of dimethyl 5-[[2-(aminomethyl)cyclohexyl]sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride?
dimethyl 5-[[2-(aminomethyl)cyclohexyl]sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride has a molecular weight of 420.92 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(aminomethyl)cyclohexyl]sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride is sourced from PubChem (CID 119986267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).