2-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]propanoic acid

C10H11BrClNO4S — CID 113445366

IUPAC2-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]propanoic acid
SMILESCc1cc(Br)c(NS(=O)(=O)C(C)C(=O)O)cc1Cl
InChIInChI=1S/C10H11BrClNO4S/c1-5-3-7(11)9(4-8(5)12)13-18(16,17)6(2)10(14)15/h3-4,6,13H,1-2H3,(H,14,15)
InChIKeyROXJBQNOLWISRA-UHFFFAOYSA-N
MW356.63 g/mol
LogP2.63
Rot. Bonds4

About 2-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]propanoic acid

2-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]propanoic acid (PubChem CID 113445366) has the molecular formula C10H11BrClNO4S and a molecular weight of 356.63 g/mol. Its IUPAC name is 2-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]propanoic acid
PubChem CID113445366
Molecular FormulaC10H11BrClNO4S
Molecular Weight356.63 g/mol
Exact Mass354.93
IUPAC Name2-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]propanoic acid
SMILESCc1cc(Br)c(NS(=O)(=O)C(C)C(=O)O)cc1Cl
InChIInChI=1S/C10H11BrClNO4S/c1-5-3-7(11)9(4-8(5)12)13-18(16,17)6(2)10(14)15/h3-4,6,13H,1-2H3,(H,14,15)
InChIKeyROXJBQNOLWISRA-UHFFFAOYSA-N
XLogP2.63
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.63
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromo-5-chloro-4-methylphenyl)-1,1-difluoromethanesulfonamide
CID 104724279
2-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]acetic acid
CID 104722416
2-[(2,4-dibromo-5-methoxyphenyl)sulfamoyl]propanoic acid
CID 103410995
(2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid
CID 104724709
N-(2-bromo-5-chloro-4-methylphenyl)benzenesulfonamide
CID 113443382
N-(2-bromo-5-chloro-4-methylphenyl)-3-chloro-2-methylpropane-1-sulfonamide
CID 104725034
2-[(2-bromo-4-cyanophenyl)sulfamoyl]propanoic acid
CID 54947598
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 104724729
2-[(2-bromo-4-ethoxycarbonylphenyl)sulfamoyl]propanoic acid
CID 61455033
4-bromo-N-(2-bromo-5-chloro-4-methylphenyl)benzenesulfonamide
CID 104724305
5-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]-1,3-thiazole-4-carboxylic acid
CID 104722427
3-(2-bromo-5-chloro-4-methylanilino)-3-oxopropanoic acid
CID 104725181

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]propanoic acid?
The IUPAC name of 2-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]propanoic acid (CID 113445366) is 2-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 2-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]propanoic acid?
The canonical SMILES for 2-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]propanoic acid is Cc1cc(Br)c(NS(=O)(=O)C(C)C(=O)O)cc1Cl.
What is the InChIKey of 2-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]propanoic acid?
The InChIKey is ROXJBQNOLWISRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO4S/c1-5-3-7(11)9(4-8(5)12)13-18(16,17)6(2)10(14)15/h3-4,6,13H,1-2H3,(H,14,15).
What are the key properties of 2-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]propanoic acid?
2-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]propanoic acid has a molecular weight of 356.63 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-chloro-4-methylphenyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 113445366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).