2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid

C12H15BrFNO4S — CID 116527347

IUPAC2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(C)(C)C(=O)O)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO4S/c1-4-15(12(2,3)11(16)17)20(18,19)10-6-5-8(13)7-9(10)14/h5-7H,4H2,1-3H3,(H,16,17)
InChIKeyOKJPDJLNSHEISG-UHFFFAOYSA-N
MW368.22 g/mol
LogP2.46
Rot. Bonds5

About 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid

2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid (PubChem CID 116527347) has the molecular formula C12H15BrFNO4S and a molecular weight of 368.22 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
PubChem CID116527347
Molecular FormulaC12H15BrFNO4S
Molecular Weight368.22 g/mol
Exact Mass366.99
IUPAC Name2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(C)(C)C(=O)O)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H15BrFNO4S/c1-4-15(12(2,3)11(16)17)20(18,19)10-6-5-8(13)7-9(10)14/h5-7H,4H2,1-3H3,(H,16,17)
InChIKeyOKJPDJLNSHEISG-UHFFFAOYSA-N
XLogP2.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 62817848
4-bromo-2-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 75509763
2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]acetamide
CID 103103881
2-[(4-bromo-2,6-dichlorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 62817485
4-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 116527769
2-[(4-bromo-2-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62820301
2-[(4-bromo-2-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62817323
2-[benzenesulfonyl(ethyl)amino]-2-methylpropanoic acid
CID 62818367
4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 102995921
2-[(5-bromo-3-pyridinyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 62818897
2-[(4-bromo-2-fluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 116527334
4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 116527699

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid (CID 116527347) is 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid is CCN(C(C)(C)C(=O)O)S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is OKJPDJLNSHEISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO4S/c1-4-15(12(2,3)11(16)17)20(18,19)10-6-5-8(13)7-9(10)14/h5-7H,4H2,1-3H3,(H,16,17).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 368.22 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 116527347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).