3-[(4-bromo-3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid

C12H15BrFNO4S — CID 104936328

IUPAC3-[(4-bromo-3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)NS(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO4S/c1-7(2)11(6-12(16)17)15-20(18,19)8-3-4-9(13)10(14)5-8/h3-5,7,11,15H,6H2,1-2H3,(H,16,17)
InChIKeyJWCIWAKRQPFSNK-UHFFFAOYSA-N
MW368.22 g/mol
LogP2.37
Rot. Bonds6

About 3-[(4-bromo-3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid

3-[(4-bromo-3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 104936328) has the molecular formula C12H15BrFNO4S and a molecular weight of 368.22 g/mol. Its IUPAC name is 3-[(4-bromo-3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
PubChem CID104936328
Molecular FormulaC12H15BrFNO4S
Molecular Weight368.22 g/mol
Exact Mass366.99
IUPAC Name3-[(4-bromo-3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)NS(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO4S/c1-7(2)11(6-12(16)17)15-20(18,19)8-3-4-9(13)10(14)5-8/h3-5,7,11,15H,6H2,1-2H3,(H,16,17)
InChIKeyJWCIWAKRQPFSNK-UHFFFAOYSA-N
XLogP2.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromo-3-fluorophenyl)sulfonylamino]pentanoic acid
CID 104936319
4-bromo-3-fluoro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 103836294
(2S)-2-[(4-bromo-3-fluorophenyl)sulfonylamino]butanoic acid
CID 104935577
4-bromo-3-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 107649944
4-bromo-3-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 103697155
2-[(4-bromo-3-fluorophenyl)sulfonylamino]-N-(2-methylpropyl)propanamide
CID 107650371
4-bromo-3-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 113242574
4-bromo-3-fluoro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 103697593
4-bromo-3-fluoro-N-heptan-4-ylbenzenesulfonamide
CID 130254293
(2S)-5-amino-2-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 104934647
3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 75496514
4-bromo-N-[(1R)-1-(4-bromophenyl)ethyl]-3-fluorobenzenesulfonamide
CID 107868995

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 3-[(4-bromo-3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid (CID 104936328) is 3-[(4-bromo-3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 3-[(4-bromo-3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 3-[(4-bromo-3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid is CC(C)C(CC(=O)O)NS(=O)(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 3-[(4-bromo-3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is JWCIWAKRQPFSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO4S/c1-7(2)11(6-12(16)17)15-20(18,19)8-3-4-9(13)10(14)5-8/h3-5,7,11,15H,6H2,1-2H3,(H,16,17).
What are the key properties of 3-[(4-bromo-3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid?
3-[(4-bromo-3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid has a molecular weight of 368.22 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 104936328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).