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

C16H25ClN2O6S — CID 119989930

IUPACdimethyl 5-[(2-amino-2-ethylbutyl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride
SMILESCCC(N)(CC)CNS(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1.Cl
InChIInChI=1S/C16H24N2O6S.ClH/c1-5-16(17,6-2)10-18-25(21,22)13-8-11(14(19)23-3)7-12(9-13)15(20)24-4;/h7-9,18H,5-6,10,17H2,1-4H3;1H
InChIKeyKUPWXTNDXINSJA-UHFFFAOYSA-N
MW408.90 g/mol
LogP1.48
Rot. Bonds8

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

dimethyl 5-[(2-amino-2-ethylbutyl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride (PubChem CID 119989930) has the molecular formula C16H25ClN2O6S and a molecular weight of 408.90 g/mol. Its IUPAC name is dimethyl 5-[(2-amino-2-ethylbutyl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namedimethyl 5-[(2-amino-2-ethylbutyl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride
PubChem CID119989930
Molecular FormulaC16H25ClN2O6S
Molecular Weight408.90 g/mol
Exact Mass408.11
IUPAC Namedimethyl 5-[(2-amino-2-ethylbutyl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride
SMILESCCC(N)(CC)CNS(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1.Cl
InChIInChI=1S/C16H24N2O6S.ClH/c1-5-16(17,6-2)10-18-25(21,22)13-8-11(14(19)23-3)7-12(9-13)15(20)24-4;/h7-9,18H,5-6,10,17H2,1-4H3;1H
InChIKeyKUPWXTNDXINSJA-UHFFFAOYSA-N
XLogP1.48
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.90
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-[(2-amino-2-ethylbutyl)sulfamoyl]-2-methoxybenzoate
CID 119989908
3-acetyl-N-(2-amino-2-ethylbutyl)benzenesulfonamide
CID 84591289
methyl 3-[(2-ethyl-2-hydroxybutyl)sulfamoyl]benzoate
CID 65113181
dimethyl 5-[3-(methylamino)propylsulfamoyl]benzene-1,3-dicarboxylate
CID 119964891
dimethyl 5-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzene-1,3-dicarboxylate
CID 56541841
methyl 3-[3-(aminomethyl)pentan-3-ylsulfamoyl]-5-chlorobenzoate;hydrochloride
CID 119981323
N-(2-amino-2-ethylbutyl)-3-ethylbenzenesulfonamide
CID 119990108
dimethyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride
CID 119985198
methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 65113818
3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium
CID 22366904
methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-bromobenzoate;hydrochloride
CID 119988077
methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-methoxybenzoate;hydrochloride
CID 120711512

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2-amino-2-ethylbutyl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride?
The IUPAC name of dimethyl 5-[(2-amino-2-ethylbutyl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride (CID 119989930) is dimethyl 5-[(2-amino-2-ethylbutyl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride.
What is the SMILES notation for dimethyl 5-[(2-amino-2-ethylbutyl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride?
The canonical SMILES for dimethyl 5-[(2-amino-2-ethylbutyl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride is CCC(N)(CC)CNS(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1.Cl.
What is the InChIKey of dimethyl 5-[(2-amino-2-ethylbutyl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride?
The InChIKey is KUPWXTNDXINSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6S.ClH/c1-5-16(17,6-2)10-18-25(21,22)13-8-11(14(19)23-3)7-12(9-13)15(20)24-4;/h7-9,18H,5-6,10,17H2,1-4H3;1H.
What are the key properties of dimethyl 5-[(2-amino-2-ethylbutyl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride?
dimethyl 5-[(2-amino-2-ethylbutyl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride has a molecular weight of 408.90 g/mol, XLogP of 1.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2-amino-2-ethylbutyl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride is sourced from PubChem (CID 119989930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).