2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid

C12H15BrFNO4S — CID 60824678

IUPAC2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NS(=O)(=O)c1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C12H15BrFNO4S/c1-3-6-12(2,11(16)17)15-20(18,19)10-5-4-8(14)7-9(10)13/h4-5,7,15H,3,6H2,1-2H3,(H,16,17)
InChIKeyBOASVJXQQZAQJJ-UHFFFAOYSA-N
MW368.22 g/mol
LogP2.51
Rot. Bonds6

About 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid

2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid (PubChem CID 60824678) has the molecular formula C12H15BrFNO4S and a molecular weight of 368.22 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid
PubChem CID60824678
Molecular FormulaC12H15BrFNO4S
Molecular Weight368.22 g/mol
Exact Mass366.99
IUPAC Name2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NS(=O)(=O)c1ccc(F)cc1Br)C(=O)O
InChIInChI=1S/C12H15BrFNO4S/c1-3-6-12(2,11(16)17)15-20(18,19)10-5-4-8(14)7-9(10)13/h4-5,7,15H,3,6H2,1-2H3,(H,16,17)
InChIKeyBOASVJXQQZAQJJ-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid (CID 60824678) is 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid is CCCC(C)(NS(=O)(=O)c1ccc(F)cc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid?
The InChIKey is BOASVJXQQZAQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO4S/c1-3-6-12(2,11(16)17)15-20(18,19)10-5-4-8(14)7-9(10)13/h4-5,7,15H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid?
2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid has a molecular weight of 368.22 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methylpentanoic acid is sourced from PubChem (CID 60824678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).