dimethyl 2-[(2-methylpiperidin-3-yl)sulfamoyl]benzene-1,4-dicarboxylate;hydrochloride

C16H23ClN2O6S — CID 120726589

IUPACdimethyl 2-[(2-methylpiperidin-3-yl)sulfamoyl]benzene-1,4-dicarboxylate;hydrochloride
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)NC2CCCNC2C)c1.Cl
InChIInChI=1S/C16H22N2O6S.ClH/c1-10-13(5-4-8-17-10)18-25(21,22)14-9-11(15(19)23-2)6-7-12(14)16(20)24-3;/h6-7,9-10,13,17-18H,4-5,8H2,1-3H3;1H
InChIKeyBLTUVULSYYRMFX-UHFFFAOYSA-N
MW406.89 g/mol
LogP1.10
Rot. Bonds5

About dimethyl 2-[(2-methylpiperidin-3-yl)sulfamoyl]benzene-1,4-dicarboxylate;hydrochloride

dimethyl 2-[(2-methylpiperidin-3-yl)sulfamoyl]benzene-1,4-dicarboxylate;hydrochloride (PubChem CID 120726589) has the molecular formula C16H23ClN2O6S and a molecular weight of 406.89 g/mol. Its IUPAC name is dimethyl 2-[(2-methylpiperidin-3-yl)sulfamoyl]benzene-1,4-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namedimethyl 2-[(2-methylpiperidin-3-yl)sulfamoyl]benzene-1,4-dicarboxylate;hydrochloride
PubChem CID120726589
Molecular FormulaC16H23ClN2O6S
Molecular Weight406.89 g/mol
Exact Mass406.10
IUPAC Namedimethyl 2-[(2-methylpiperidin-3-yl)sulfamoyl]benzene-1,4-dicarboxylate;hydrochloride
SMILESCOC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)NC2CCCNC2C)c1.Cl
InChIInChI=1S/C16H22N2O6S.ClH/c1-10-13(5-4-8-17-10)18-25(21,22)14-9-11(15(19)23-2)6-7-12(14)16(20)24-3;/h6-7,9-10,13,17-18H,4-5,8H2,1-3H3;1H
InChIKeyBLTUVULSYYRMFX-UHFFFAOYSA-N
XLogP1.10
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-methyl-2-[(2-methylpiperidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 120726210
methyl 5-ethyl-4-[(2-methylpiperidin-3-yl)sulfamoyl]furan-2-carboxylate;hydrochloride
CID 120726214
5-bromo-2-methyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120726195
methyl 3-[(2-methylpiperidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 120726741
2,5-dibromo-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 114695307
2,4-dimethyl-N-[(2R,3R)-2-methylpiperidin-3-yl]benzenesulfonamide
CID 124515702
N,N-dimethyl-4-[(2-methylpiperidin-3-yl)sulfamoyl]benzamide
CID 120726525
N-(2-methylpiperidin-3-yl)-1H-imidazole-5-sulfonamide;hydrochloride
CID 120726672
3-(cyclopentylsulfamoyl)-4-methyl-N-(2-methylpiperidin-3-yl)benzamide;hydrochloride
CID 120574596
2-methoxy-4,6-dimethyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120726218
methyl 4-chloro-2-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate
CID 120722836
4-methyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120726682

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2-methylpiperidin-3-yl)sulfamoyl]benzene-1,4-dicarboxylate;hydrochloride?
The IUPAC name of dimethyl 2-[(2-methylpiperidin-3-yl)sulfamoyl]benzene-1,4-dicarboxylate;hydrochloride (CID 120726589) is dimethyl 2-[(2-methylpiperidin-3-yl)sulfamoyl]benzene-1,4-dicarboxylate;hydrochloride.
What is the SMILES notation for dimethyl 2-[(2-methylpiperidin-3-yl)sulfamoyl]benzene-1,4-dicarboxylate;hydrochloride?
The canonical SMILES for dimethyl 2-[(2-methylpiperidin-3-yl)sulfamoyl]benzene-1,4-dicarboxylate;hydrochloride is COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)NC2CCCNC2C)c1.Cl.
What is the InChIKey of dimethyl 2-[(2-methylpiperidin-3-yl)sulfamoyl]benzene-1,4-dicarboxylate;hydrochloride?
The InChIKey is BLTUVULSYYRMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S.ClH/c1-10-13(5-4-8-17-10)18-25(21,22)14-9-11(15(19)23-2)6-7-12(14)16(20)24-3;/h6-7,9-10,13,17-18H,4-5,8H2,1-3H3;1H.
What are the key properties of dimethyl 2-[(2-methylpiperidin-3-yl)sulfamoyl]benzene-1,4-dicarboxylate;hydrochloride?
dimethyl 2-[(2-methylpiperidin-3-yl)sulfamoyl]benzene-1,4-dicarboxylate;hydrochloride has a molecular weight of 406.89 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2-methylpiperidin-3-yl)sulfamoyl]benzene-1,4-dicarboxylate;hydrochloride is sourced from PubChem (CID 120726589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).