3,4-difluoro-5-(1-methoxybutan-2-ylsulfamoyl)benzoic acid

C12H15F2NO5S — CID 104654423

IUPAC3,4-difluoro-5-(1-methoxybutan-2-ylsulfamoyl)benzoic acid
SMILESCCC(COC)NS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C12H15F2NO5S/c1-3-8(6-20-2)15-21(18,19)10-5-7(12(16)17)4-9(13)11(10)14/h4-5,8,15H,3,6H2,1-2H3,(H,16,17)
InChIKeyBPUKQJLJAOOXFA-UHFFFAOYSA-N
MW323.32 g/mol
LogP1.37
Rot. Bonds7

About 3,4-difluoro-5-(1-methoxybutan-2-ylsulfamoyl)benzoic acid

3,4-difluoro-5-(1-methoxybutan-2-ylsulfamoyl)benzoic acid (PubChem CID 104654423) has the molecular formula C12H15F2NO5S and a molecular weight of 323.32 g/mol. Its IUPAC name is 3,4-difluoro-5-(1-methoxybutan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-5-(1-methoxybutan-2-ylsulfamoyl)benzoic acid
PubChem CID104654423
Molecular FormulaC12H15F2NO5S
Molecular Weight323.32 g/mol
Exact Mass323.06
IUPAC Name3,4-difluoro-5-(1-methoxybutan-2-ylsulfamoyl)benzoic acid
SMILESCCC(COC)NS(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C12H15F2NO5S/c1-3-8(6-20-2)15-21(18,19)10-5-7(12(16)17)4-9(13)11(10)14/h4-5,8,15H,3,6H2,1-2H3,(H,16,17)
InChIKeyBPUKQJLJAOOXFA-UHFFFAOYSA-N
XLogP1.37
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
CID 107216179
5-amino-2,3-difluoro-N-(1-methoxybutan-2-yl)benzenesulfonamide
CID 65022203
3,4-difluoro-5-(4-methoxybutan-2-ylsulfamoyl)benzoic acid
CID 104654581
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 43510409
3,4-difluoro-5-(pent-4-yn-2-ylsulfamoyl)benzoic acid
CID 105115703
3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 105114768
3,4-difluoro-5-(3-methylbutylsulfamoyl)benzoic acid
CID 104654322
3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid
CID 104654442
2,6-difluoro-3-[(1-hydroxy-3-methoxypropan-2-yl)sulfamoyl]benzoic acid
CID 106185831
3-(1-amino-1-oxobutan-2-yl)sulfonyl-4,5-difluorobenzoic acid
CID 105116189
3,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]benzoic acid
CID 105115292

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-(1-methoxybutan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 3,4-difluoro-5-(1-methoxybutan-2-ylsulfamoyl)benzoic acid (CID 104654423) is 3,4-difluoro-5-(1-methoxybutan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3,4-difluoro-5-(1-methoxybutan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3,4-difluoro-5-(1-methoxybutan-2-ylsulfamoyl)benzoic acid is CCC(COC)NS(=O)(=O)c1cc(C(=O)O)cc(F)c1F.
What is the InChIKey of 3,4-difluoro-5-(1-methoxybutan-2-ylsulfamoyl)benzoic acid?
The InChIKey is BPUKQJLJAOOXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO5S/c1-3-8(6-20-2)15-21(18,19)10-5-7(12(16)17)4-9(13)11(10)14/h4-5,8,15H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 3,4-difluoro-5-(1-methoxybutan-2-ylsulfamoyl)benzoic acid?
3,4-difluoro-5-(1-methoxybutan-2-ylsulfamoyl)benzoic acid has a molecular weight of 323.32 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-(1-methoxybutan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 104654423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).