2-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoic acid

C10H11BrFNO4S — CID 55096582

IUPAC2-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C10H11BrFNO4S/c1-6(10(14)15)13(2)18(16,17)9-4-3-7(12)5-8(9)11/h3-6H,1-2H3,(H,14,15)
InChIKeyGCGMHWWBLCRIPO-UHFFFAOYSA-N
MW340.17 g/mol
LogP1.68
Rot. Bonds4

About 2-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoic acid

2-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoic acid (PubChem CID 55096582) has the molecular formula C10H11BrFNO4S and a molecular weight of 340.17 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoic acid
PubChem CID55096582
Molecular FormulaC10H11BrFNO4S
Molecular Weight340.17 g/mol
Exact Mass338.96
IUPAC Name2-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C10H11BrFNO4S/c1-6(10(14)15)13(2)18(16,17)9-4-3-7(12)5-8(9)11/h3-6H,1-2H3,(H,14,15)
InChIKeyGCGMHWWBLCRIPO-UHFFFAOYSA-N
XLogP1.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-4-fluorophenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 47304636
2-[(2-bromo-4-fluorophenyl)sulfonyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103862497
2-[(4-fluoro-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid
CID 107326361
2-[[3-bromo-4-(dimethylsulfamoyl)benzoyl]-methylamino]propanoic acid
CID 119209286
2-bromo-N-[2-(dimethylamino)ethyl]-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 61059512
2-bromo-4-fluoro-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 79488959
2-[(6-bromo-2-oxo-1,3-dihydroindol-5-yl)sulfonyl-methylamino]propanoic acid
CID 83226385
2-bromo-N-ethyl-4-fluoro-N-(3-hydroxypropyl)benzenesulfonamide
CID 115755345
N-(azetidin-3-yl)-2-bromo-4-fluoro-N-methylbenzenesulfonamide
CID 66186864
N-(3-aminopropyl)-2-bromo-4-fluoro-N-methylbenzenesulfonamide
CID 115318995
2-bromo-N-ethyl-4-fluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 61060177
2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]propanoic acid
CID 135241801

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoic acid?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoic acid (CID 55096582) is 2-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoic acid is CC(C(=O)O)N(C)S(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoic acid?
The InChIKey is GCGMHWWBLCRIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO4S/c1-6(10(14)15)13(2)18(16,17)9-4-3-7(12)5-8(9)11/h3-6H,1-2H3,(H,14,15).
What are the key properties of 2-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoic acid?
2-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoic acid has a molecular weight of 340.17 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorophenyl)sulfonyl-methylamino]propanoic acid is sourced from PubChem (CID 55096582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).