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

C11H13BrCl2N2O4S — CID 107787368

IUPACmethyl 3-[(4-bromo-2,3-dichlorophenyl)sulfamoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C11H13BrCl2N2O4S/c1-16(6-5-9(17)20-2)21(18,19)15-8-4-3-7(12)10(13)11(8)14/h3-4,15H,5-6H2,1-2H3
InChIKeyRJLATCWZPNGKHX-UHFFFAOYSA-N
MW420.11 g/mol
LogP2.91
Rot. Bonds6

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

methyl 3-[(4-bromo-2,3-dichlorophenyl)sulfamoyl-methylamino]propanoate (PubChem CID 107787368) has the molecular formula C11H13BrCl2N2O4S and a molecular weight of 420.11 g/mol. Its IUPAC name is methyl 3-[(4-bromo-2,3-dichlorophenyl)sulfamoyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-bromo-2,3-dichlorophenyl)sulfamoyl-methylamino]propanoate
PubChem CID107787368
Molecular FormulaC11H13BrCl2N2O4S
Molecular Weight420.11 g/mol
Exact Mass417.92
IUPAC Namemethyl 3-[(4-bromo-2,3-dichlorophenyl)sulfamoyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C11H13BrCl2N2O4S/c1-16(6-5-9(17)20-2)21(18,19)15-8-4-3-7(12)10(13)11(8)14/h3-4,15H,5-6H2,1-2H3
InChIKeyRJLATCWZPNGKHX-UHFFFAOYSA-N
XLogP2.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.11
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromo-2,3-dichlorophenyl)sulfamoyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(4-bromo-2,3-dichlorophenyl)sulfamoyl-methylamino]propanoate (CID 107787368) is methyl 3-[(4-bromo-2,3-dichlorophenyl)sulfamoyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(4-bromo-2,3-dichlorophenyl)sulfamoyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(4-bromo-2,3-dichlorophenyl)sulfamoyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)Nc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of methyl 3-[(4-bromo-2,3-dichlorophenyl)sulfamoyl-methylamino]propanoate?
The InChIKey is RJLATCWZPNGKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrCl2N2O4S/c1-16(6-5-9(17)20-2)21(18,19)15-8-4-3-7(12)10(13)11(8)14/h3-4,15H,5-6H2,1-2H3.
What are the key properties of methyl 3-[(4-bromo-2,3-dichlorophenyl)sulfamoyl-methylamino]propanoate?
methyl 3-[(4-bromo-2,3-dichlorophenyl)sulfamoyl-methylamino]propanoate has a molecular weight of 420.11 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromo-2,3-dichlorophenyl)sulfamoyl-methylamino]propanoate is sourced from PubChem (CID 107787368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).