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

C9H8BrF2NO4S — CID 43091467

IUPAC3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C9H8BrF2NO4S/c10-6-3-5(11)4-7(12)9(6)18(16,17)13-2-1-8(14)15/h3-4,13H,1-2H2,(H,14,15)
InChIKeyZMOOEJFLEPTSIQ-UHFFFAOYSA-N
MW344.13 g/mol
LogP1.48
Rot. Bonds5

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

3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoic acid (PubChem CID 43091467) has the molecular formula C9H8BrF2NO4S and a molecular weight of 344.13 g/mol. Its IUPAC name is 3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoic acid
PubChem CID43091467
Molecular FormulaC9H8BrF2NO4S
Molecular Weight344.13 g/mol
Exact Mass342.93
IUPAC Name3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CCNS(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C9H8BrF2NO4S/c10-6-3-5(11)4-7(12)9(6)18(16,17)13-2-1-8(14)15/h3-4,13H,1-2H2,(H,14,15)
InChIKeyZMOOEJFLEPTSIQ-UHFFFAOYSA-N
XLogP1.48
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.13
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid
CID 54881721
methyl 3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoate
CID 60639552
2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]ethyl carbamate
CID 83203648
N-[2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 115572292
2-bromo-4,6-difluoro-N-(4-hydroxypentyl)benzenesulfonamide
CID 106125988
2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-N-propylacetamide
CID 60628452
2-bromo-4,6-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60643600
2-bromo-4,6-difluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616375
2-bromo-4,6-difluoro-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 43606874
2-bromo-4,6-difluoro-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83040032
2-bromo-4,6-difluoro-N-(2-thiomorpholin-4-ylethyl)benzenesulfonamide
CID 106326852
2-bromo-4,6-difluoro-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 61461737

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoic acid (CID 43091467) is 3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoic acid is O=C(O)CCNS(=O)(=O)c1c(F)cc(F)cc1Br.
What is the InChIKey of 3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoic acid?
The InChIKey is ZMOOEJFLEPTSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2NO4S/c10-6-3-5(11)4-7(12)9(6)18(16,17)13-2-1-8(14)15/h3-4,13H,1-2H2,(H,14,15).
What are the key properties of 3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoic acid?
3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoic acid has a molecular weight of 344.13 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 43091467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).