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

C11H14BrNO4S — CID 61041127

IUPAC3-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid
SMILESCN(Cc1cccc(Br)c1)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C11H14BrNO4S/c1-13(18(16,17)6-5-11(14)15)8-9-3-2-4-10(12)7-9/h2-4,7H,5-6,8H2,1H3,(H,14,15)
InChIKeyGMZHIKDJTZIGFV-UHFFFAOYSA-N
MW336.21 g/mol
LogP1.69
Rot. Bonds6

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

3-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid (PubChem CID 61041127) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid
PubChem CID61041127
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Name3-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid
SMILESCN(Cc1cccc(Br)c1)S(=O)(=O)CCC(=O)O
InChIInChI=1S/C11H14BrNO4S/c1-13(18(16,17)6-5-11(14)15)8-9-3-2-4-10(12)7-9/h2-4,7H,5-6,8H2,1H3,(H,14,15)
InChIKeyGMZHIKDJTZIGFV-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

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Related Compounds

N-[(3-bromophenyl)methyl]-2-methoxy-N-methylethanesulfonamide
CID 55014212
3-[(4-chlorophenyl)methyl-methylsulfamoyl]propanoic acid
CID 43173105
3-[(4-hydroxy-3-methoxyphenyl)methyl-methylsulfamoyl]propanoic acid
CID 60951356
N-[(3-bromophenyl)methyl]-N-methyl-2-pyridin-2-ylethanesulfonamide
CID 61067284
methyl 3-[(3-aminophenyl)methyl-methylsulfamoyl]propanoate
CID 61458585
3-[[(3-bromophenyl)methyl-methylcarbamoyl]-ethylamino]propanoic acid
CID 61416607
3-[furan-2-ylmethyl(methyl)sulfamoyl]propanoic acid
CID 43526885
3-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 61416059
5-[2-(3-bromophenyl)ethyl-methylamino]-5-oxopentanoic acid
CID 115163898
3-[(2,4-difluorophenyl)methyl-methylsulfamoyl]propanoic acid
CID 60950172
N-benzyl-3-[benzyl(methyl)sulfamoyl]propanamide
CID 110674320
2-[(3-bromophenyl)methyl-methylamino]butanedioic acid
CID 115144422

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid?
The IUPAC name of 3-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid (CID 61041127) is 3-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid?
The canonical SMILES for 3-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid is CN(Cc1cccc(Br)c1)S(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid?
The InChIKey is GMZHIKDJTZIGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-13(18(16,17)6-5-11(14)15)8-9-3-2-4-10(12)7-9/h2-4,7H,5-6,8H2,1H3,(H,14,15).
What are the key properties of 3-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid?
3-[(3-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-[(3-bromophenyl)methyl-methylsulfamoyl]propanoic acid is sourced from PubChem (CID 61041127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).