methyl 3-[(2-bromo-4-chlorophenyl)sulfamoyl-methylamino]propanoate

C11H14BrClN2O4S — CID 81264072

IUPACmethyl 3-[(2-bromo-4-chlorophenyl)sulfamoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)Nc1ccc(Cl)cc1Br
InChIInChI=1S/C11H14BrClN2O4S/c1-15(6-5-11(16)19-2)20(17,18)14-10-4-3-8(13)7-9(10)12/h3-4,7,14H,5-6H2,1-2H3
InChIKeyXBUQDOCDOYALJE-UHFFFAOYSA-N
MW385.67 g/mol
LogP2.25
Rot. Bonds6

About methyl 3-[(2-bromo-4-chlorophenyl)sulfamoyl-methylamino]propanoate

methyl 3-[(2-bromo-4-chlorophenyl)sulfamoyl-methylamino]propanoate (PubChem CID 81264072) has the molecular formula C11H14BrClN2O4S and a molecular weight of 385.67 g/mol. Its IUPAC name is methyl 3-[(2-bromo-4-chlorophenyl)sulfamoyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromo-4-chlorophenyl)sulfamoyl-methylamino]propanoate
PubChem CID81264072
Molecular FormulaC11H14BrClN2O4S
Molecular Weight385.67 g/mol
Exact Mass383.95
IUPAC Namemethyl 3-[(2-bromo-4-chlorophenyl)sulfamoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)Nc1ccc(Cl)cc1Br
InChIInChI=1S/C11H14BrClN2O4S/c1-15(6-5-11(16)19-2)20(17,18)14-10-4-3-8(13)7-9(10)12/h3-4,7,14H,5-6H2,1-2H3
InChIKeyXBUQDOCDOYALJE-UHFFFAOYSA-N
XLogP2.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.67
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-bromo-2,3-dichlorophenyl)sulfamoyl-methylamino]propanoate
CID 107787368
2-bromo-4-chloro-1-[[3-hydroxypropyl(methyl)sulfamoyl]amino]benzene
CID 114135273
2-bromo-4-chloro-1-[[3-(cyclopropylamino)propyl-methylsulfamoyl]amino]benzene
CID 106073444
methyl 3-[(4-bromo-3,5-dimethylphenyl)sulfamoyl-methylamino]propanoate
CID 107571636
methyl 2-(2-bromo-4-chloroanilino)acetate
CID 80978880
methyl 3-[(2,6-difluoro-3-methylphenyl)sulfamoyl-methylamino]propanoate
CID 82798709
ethyl 2-[(2-bromo-4-chlorophenyl)sulfamoyl]acetate
CID 81274474
methyl 3-[(3-fluoro-5-methylphenyl)sulfamoyl-methylamino]propanoate
CID 79054852
methyl 3-(2-bromo-4-chlorophenoxy)propanoate
CID 43089216
methyl 3-[methyl(thiophen-3-ylsulfamoyl)amino]propanoate
CID 66351480
methyl 3-[methyl-[(5-methyl-3-pyridinyl)sulfamoyl]amino]propanoate
CID 107584640
3-[(2-bromo-3-chlorophenyl)sulfamoyl-methylamino]propanoic acid
CID 103477657

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromo-4-chlorophenyl)sulfamoyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(2-bromo-4-chlorophenyl)sulfamoyl-methylamino]propanoate (CID 81264072) is methyl 3-[(2-bromo-4-chlorophenyl)sulfamoyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(2-bromo-4-chlorophenyl)sulfamoyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(2-bromo-4-chlorophenyl)sulfamoyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)Nc1ccc(Cl)cc1Br.
What is the InChIKey of methyl 3-[(2-bromo-4-chlorophenyl)sulfamoyl-methylamino]propanoate?
The InChIKey is XBUQDOCDOYALJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2O4S/c1-15(6-5-11(16)19-2)20(17,18)14-10-4-3-8(13)7-9(10)12/h3-4,7,14H,5-6H2,1-2H3.
What are the key properties of methyl 3-[(2-bromo-4-chlorophenyl)sulfamoyl-methylamino]propanoate?
methyl 3-[(2-bromo-4-chlorophenyl)sulfamoyl-methylamino]propanoate has a molecular weight of 385.67 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromo-4-chlorophenyl)sulfamoyl-methylamino]propanoate is sourced from PubChem (CID 81264072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).