dimethyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride

C17H27ClN2O6S — CID 119985198

IUPACdimethyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NC(C)(CN)CC(C)C)c1.Cl
InChIInChI=1S/C17H26N2O6S.ClH/c1-11(2)9-17(3,10-18)19-26(22,23)14-7-12(15(20)24-4)6-13(8-14)16(21)25-5;/h6-8,11,19H,9-10,18H2,1-5H3;1H
InChIKeyFRSNJPLWZMAYBD-UHFFFAOYSA-N
MW422.93 g/mol
LogP1.72
Rot. Bonds8

About dimethyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride

dimethyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride (PubChem CID 119985198) has the molecular formula C17H27ClN2O6S and a molecular weight of 422.93 g/mol. Its IUPAC name is dimethyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namedimethyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride
PubChem CID119985198
Molecular FormulaC17H27ClN2O6S
Molecular Weight422.93 g/mol
Exact Mass422.13
IUPAC Namedimethyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NC(C)(CN)CC(C)C)c1.Cl
InChIInChI=1S/C17H26N2O6S.ClH/c1-11(2)9-17(3,10-18)19-26(22,23)14-7-12(15(20)24-4)6-13(8-14)16(21)25-5;/h6-8,11,19H,9-10,18H2,1-5H3;1H
InChIKeyFRSNJPLWZMAYBD-UHFFFAOYSA-N
XLogP1.72
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzoate;hydrochloride
CID 119985415
3-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzamide
CID 119984985
methyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]furan-2-carboxylate;hydrochloride
CID 119985233
N-(1-amino-2,4-dimethylpentan-2-yl)benzenesulfonamide;hydrochloride
CID 84591010
5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methoxybenzamide
CID 119984979
methyl 2-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-6-fluorobenzoate
CID 119985420
3-N-(1-amino-2,4-dimethylpentan-2-yl)benzene-1,3-disulfonamide;hydrochloride
CID 119985204
5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzamide
CID 119985275
N-(1-amino-2,4-dimethylpentan-2-yl)-2,4,5-trifluorobenzenesulfonamide
CID 119985170
N-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoropyridine-3-sulfonamide;hydrochloride
CID 119985163
methyl 3-[3-(aminomethyl)pentan-3-ylsulfamoyl]-5-chlorobenzoate;hydrochloride
CID 119981323
N-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoropyridine-3-sulfonamide
CID 115309880

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride?
The IUPAC name of dimethyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride (CID 119985198) is dimethyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride.
What is the SMILES notation for dimethyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride?
The canonical SMILES for dimethyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)NC(C)(CN)CC(C)C)c1.Cl.
What is the InChIKey of dimethyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride?
The InChIKey is FRSNJPLWZMAYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O6S.ClH/c1-11(2)9-17(3,10-18)19-26(22,23)14-7-12(15(20)24-4)6-13(8-14)16(21)25-5;/h6-8,11,19H,9-10,18H2,1-5H3;1H.
What are the key properties of dimethyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride?
dimethyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride has a molecular weight of 422.93 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]benzene-1,3-dicarboxylate;hydrochloride is sourced from PubChem (CID 119985198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).