5-bromo-2-fluoro-3-(4-methoxybutan-2-ylsulfamoyl)benzoic acid

C12H15BrFNO5S — CID 64604819

IUPAC5-bromo-2-fluoro-3-(4-methoxybutan-2-ylsulfamoyl)benzoic acid
SMILESCOCCC(C)NS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F
InChIInChI=1S/C12H15BrFNO5S/c1-7(3-4-20-2)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)
InChIKeyVENAKLVEIWLWQV-UHFFFAOYSA-N
MW384.22 g/mol
LogP1.99
Rot. Bonds7

About 5-bromo-2-fluoro-3-(4-methoxybutan-2-ylsulfamoyl)benzoic acid

5-bromo-2-fluoro-3-(4-methoxybutan-2-ylsulfamoyl)benzoic acid (PubChem CID 64604819) has the molecular formula C12H15BrFNO5S and a molecular weight of 384.22 g/mol. Its IUPAC name is 5-bromo-2-fluoro-3-(4-methoxybutan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-fluoro-3-(4-methoxybutan-2-ylsulfamoyl)benzoic acid
PubChem CID64604819
Molecular FormulaC12H15BrFNO5S
Molecular Weight384.22 g/mol
Exact Mass382.98
IUPAC Name5-bromo-2-fluoro-3-(4-methoxybutan-2-ylsulfamoyl)benzoic acid
SMILESCOCCC(C)NS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F
InChIInChI=1S/C12H15BrFNO5S/c1-7(3-4-20-2)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)
InChIKeyVENAKLVEIWLWQV-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

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Related Compounds

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
3,4-difluoro-5-(4-methoxybutan-2-ylsulfamoyl)benzoic acid
CID 104654581
5-bromo-2-fluoro-3-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 104759163
5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid
CID 64604818
5-bromo-4-(4-methoxybutan-2-ylsulfamoyl)furan-2-carboxylic acid
CID 64604213
5-bromo-2-fluoro-3-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 43665893
5-bromo-2-fluoro-3-(hydroxymethyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 107124458
2,5-dibromo-N-(4-methoxybutan-2-yl)-4-methylbenzenesulfonamide
CID 80708118
5-amino-2-bromo-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 65206608
5-bromo-2-fluoro-3-(2-methylsulfonylethylsulfonyl)benzoic acid
CID 60915571
2,4-dichloro-5-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 43081929

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-3-(4-methoxybutan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 5-bromo-2-fluoro-3-(4-methoxybutan-2-ylsulfamoyl)benzoic acid (CID 64604819) is 5-bromo-2-fluoro-3-(4-methoxybutan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 5-bromo-2-fluoro-3-(4-methoxybutan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 5-bromo-2-fluoro-3-(4-methoxybutan-2-ylsulfamoyl)benzoic acid is COCCC(C)NS(=O)(=O)c1cc(Br)cc(C(=O)O)c1F.
What is the InChIKey of 5-bromo-2-fluoro-3-(4-methoxybutan-2-ylsulfamoyl)benzoic acid?
The InChIKey is VENAKLVEIWLWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO5S/c1-7(3-4-20-2)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-(4-methoxybutan-2-ylsulfamoyl)benzoic acid?
5-bromo-2-fluoro-3-(4-methoxybutan-2-ylsulfamoyl)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-(4-methoxybutan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 64604819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).