3-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid

C11H14BrNO4S — CID 60953634

IUPAC3-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid
SMILESCN(Cc1ccccc1Br)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C11H14BrNO4S/c1-13(18(16,17)7-6-11(14)15)8-9-4-2-3-5-10(9)12/h2-5H,6-8H2,1H3,(H,14,15)
InChIKeyOFCGZJIITRZBBC-UHFFFAOYSA-N
MW336.21 g/mol
LogP1.69
Rot. Bonds6

About 3-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid

3-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid (PubChem CID 60953634) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid
PubChem CID60953634
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Name3-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid
SMILESCN(Cc1ccccc1Br)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C11H14BrNO4S/c1-13(18(16,17)7-6-11(14)15)8-9-4-2-3-5-10(9)12/h2-5H,6-8H2,1H3,(H,14,15)
InChIKeyOFCGZJIITRZBBC-UHFFFAOYSA-N
XLogP1.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid?
The IUPAC name of 3-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid (CID 60953634) is 3-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid?
The canonical SMILES for 3-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid is CN(Cc1ccccc1Br)S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid?
The InChIKey is OFCGZJIITRZBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-13(18(16,17)7-6-11(14)15)8-9-4-2-3-5-10(9)12/h2-5H,6-8H2,1H3,(H,14,15).
What are the key properties of 3-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid?
3-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid has a molecular weight of 336.21 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methyl-methylsulfamoyl]propanoic acid is sourced from PubChem (CID 60953634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).