2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid

C11H12BrF2NO4S — CID 43237791

IUPAC2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)c1c(F)cc(F)cc1Br)C(=O)O
InChIInChI=1S/C11H12BrF2NO4S/c1-5(2)9(11(16)17)15-20(18,19)10-7(12)3-6(13)4-8(10)14/h3-5,9,15H,1-2H3,(H,16,17)
InChIKeyJORAFTVUQAEWFH-UHFFFAOYSA-N
MW372.19 g/mol
LogP2.11
Rot. Bonds5

About 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid

2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 43237791) has the molecular formula C11H12BrF2NO4S and a molecular weight of 372.19 g/mol. Its IUPAC name is 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid
PubChem CID43237791
Molecular FormulaC11H12BrF2NO4S
Molecular Weight372.19 g/mol
Exact Mass370.96
IUPAC Name2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)c1c(F)cc(F)cc1Br)C(=O)O
InChIInChI=1S/C11H12BrF2NO4S/c1-5(2)9(11(16)17)15-20(18,19)10-7(12)3-6(13)4-8(10)14/h3-5,9,15H,1-2H3,(H,16,17)
InChIKeyJORAFTVUQAEWFH-UHFFFAOYSA-N
XLogP2.11
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.19
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 107326444
2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 122067838
methyl (2S)-2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoate
CID 61141689
(2R)-2-[(2-bromo-6-chlorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 120782373
2-bromo-4,6-difluoro-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 113466867
(2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate
CID 132776903
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
(2R)-2-[(5-fluoro-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid
CID 79011040
3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoic acid
CID 43091467
2-[(3-fluoro-5-methoxycarbonylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 122067948
2-bromo-4,6-difluoro-N',N'-dimethylbenzenesulfonohydrazide
CID 83022882
2-[(2,4,6-trifluorophenyl)sulfonylamino]butanoic acid
CID 54881567

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid (CID 43237791) is 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid is CC(C)C(NS(=O)(=O)c1c(F)cc(F)cc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is JORAFTVUQAEWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO4S/c1-5(2)9(11(16)17)15-20(18,19)10-7(12)3-6(13)4-8(10)14/h3-5,9,15H,1-2H3,(H,16,17).
What are the key properties of 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid?
2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 372.19 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 43237791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).