3-[(4-bromo-2-ethylphenyl)sulfamoyl]propanoic acid

C11H14BrNO4S — CID 81292251

IUPAC3-[(4-bromo-2-ethylphenyl)sulfamoyl]propanoic acid
SMILESCCc1cc(Br)ccc1NS(=O)(=O)CCC(=O)O
InChIInChI=1S/C11H14BrNO4S/c1-2-8-7-9(12)3-4-10(8)13-18(16,17)6-5-11(14)15/h3-4,7,13H,2,5-6H2,1H3,(H,14,15)
InChIKeyGEWLCGYIFVZCLL-UHFFFAOYSA-N
MW336.21 g/mol
LogP2.23
Rot. Bonds6

About 3-[(4-bromo-2-ethylphenyl)sulfamoyl]propanoic acid

3-[(4-bromo-2-ethylphenyl)sulfamoyl]propanoic acid (PubChem CID 81292251) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is 3-[(4-bromo-2-ethylphenyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-ethylphenyl)sulfamoyl]propanoic acid
PubChem CID81292251
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Name3-[(4-bromo-2-ethylphenyl)sulfamoyl]propanoic acid
SMILESCCc1cc(Br)ccc1NS(=O)(=O)CCC(=O)O
InChIInChI=1S/C11H14BrNO4S/c1-2-8-7-9(12)3-4-10(8)13-18(16,17)6-5-11(14)15/h3-4,7,13H,2,5-6H2,1H3,(H,14,15)
InChIKeyGEWLCGYIFVZCLL-UHFFFAOYSA-N
XLogP2.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-bromo-2-fluorophenyl)sulfamoyl]propanoic acid
CID 43555611
N-(4-bromo-2-ethylphenyl)-2-(propylamino)ethanesulfonamide
CID 106073420
3-[(4-bromo-2-nitrophenyl)sulfamoyl]propanoic acid
CID 43715325
4-[(2,4-dibromophenyl)sulfamoyl]butanoic acid
CID 43705525
3-[(5-bromo-2-cyanophenyl)sulfamoyl]propanoic acid
CID 114002445
N-(4-bromo-2-ethylphenyl)methanesulfonamide
CID 6469152
N-(4-bromo-2-ethylphenyl)-1-cyanomethanesulfonamide
CID 81291679
2,4-dibromo-N-(4-bromo-2-ethylphenyl)benzenesulfonamide
CID 81288953
3-[(2-bromo-5-methylphenyl)sulfamoyl]propanoic acid
CID 82760976
3-[(2,6-diethylphenyl)sulfamoyl]propanoic acid
CID 28514287
4-[(5-bromo-2-fluorophenyl)sulfamoyl]butanoic acid
CID 43555610
3-[[2-(diethylaminomethyl)phenyl]sulfamoyl]propanoic acid
CID 43715678

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-ethylphenyl)sulfamoyl]propanoic acid?
The IUPAC name of 3-[(4-bromo-2-ethylphenyl)sulfamoyl]propanoic acid (CID 81292251) is 3-[(4-bromo-2-ethylphenyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(4-bromo-2-ethylphenyl)sulfamoyl]propanoic acid?
The canonical SMILES for 3-[(4-bromo-2-ethylphenyl)sulfamoyl]propanoic acid is CCc1cc(Br)ccc1NS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[(4-bromo-2-ethylphenyl)sulfamoyl]propanoic acid?
The InChIKey is GEWLCGYIFVZCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-2-8-7-9(12)3-4-10(8)13-18(16,17)6-5-11(14)15/h3-4,7,13H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 3-[(4-bromo-2-ethylphenyl)sulfamoyl]propanoic acid?
3-[(4-bromo-2-ethylphenyl)sulfamoyl]propanoic acid has a molecular weight of 336.21 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-ethylphenyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 81292251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).