5-bromo-2-fluoro-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid

C12H15BrFNO5S — CID 104759163

IUPAC5-bromo-2-fluoro-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
SMILESCC(C)OCCNS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F
InChIInChI=1S/C12H15BrFNO5S/c1-7(2)20-4-3-15-21(18,19)10-6-8(13)5-9(11(10)14)12(16)17/h5-7,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyBLXWWHYAISLVLG-UHFFFAOYSA-N
MW384.22 g/mol
LogP1.99
Rot. Bonds7

About 5-bromo-2-fluoro-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid

5-bromo-2-fluoro-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid (PubChem CID 104759163) has the molecular formula C12H15BrFNO5S and a molecular weight of 384.22 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
PubChem CID104759163
Molecular FormulaC12H15BrFNO5S
Molecular Weight384.22 g/mol
Exact Mass382.98
IUPAC Name5-bromo-2-fluoro-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
SMILESCC(C)OCCNS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F
InChIInChI=1S/C12H15BrFNO5S/c1-7(2)20-4-3-15-21(18,19)10-6-8(13)5-9(11(10)14)12(16)17/h5-7,15H,3-4H2,1-2H3,(H,16,17)
InChIKeyBLXWWHYAISLVLG-UHFFFAOYSA-N
XLogP1.99
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-fluoro-3-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 43665893
5-bromo-2-fluoro-3-(4-methoxybutan-2-ylsulfamoyl)benzoic acid
CID 64604819
5-bromo-2-fluoro-3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215547
5-bromo-2-fluoro-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 43714240
5-bromo-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 114895973
5-bromo-2-fluoro-3-(1,2-oxazol-3-ylmethylsulfamoyl)benzoic acid
CID 81176900
5-bromo-2-fluoro-3-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 60915571
5-bromo-2-(ethylamino)-N-(2-propan-2-yloxyethyl)pyridine-3-sulfonamide
CID 104765396
4-ethyl-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 104759141
5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid
CID 61044021
5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonyl]benzoic acid
CID 43323078
5-bromo-2-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]benzoic acid
CID 43323944

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid?
The IUPAC name of 5-bromo-2-fluoro-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid (CID 104759163) is 5-bromo-2-fluoro-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid.
What is the SMILES notation for 5-bromo-2-fluoro-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid?
The canonical SMILES for 5-bromo-2-fluoro-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid is CC(C)OCCNS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F.
What is the InChIKey of 5-bromo-2-fluoro-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid?
The InChIKey is BLXWWHYAISLVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO5S/c1-7(2)20-4-3-15-21(18,19)10-6-8(13)5-9(11(10)14)12(16)17/h5-7,15H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 5-bromo-2-fluoro-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid?
5-bromo-2-fluoro-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid has a molecular weight of 384.22 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid is sourced from PubChem (CID 104759163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).