3-(1-amino-1-oxobutan-2-yl)sulfonyl-4,5-difluorobenzoic acid

C11H11F2NO5S — CID 105116189

IUPAC3-(1-amino-1-oxobutan-2-yl)sulfonyl-4,5-difluorobenzoic acid
SMILESCCC(C(N)=O)S(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C11H11F2NO5S/c1-2-7(10(14)15)20(18,19)8-4-5(11(16)17)3-6(12)9(8)13/h3-4,7H,2H2,1H3,(H2,14,15)(H,16,17)
InChIKeyCFYZEUKHXBNLEF-UHFFFAOYSA-N
MW307.27 g/mol
LogP0.70
Rot. Bonds5

About 3-(1-amino-1-oxobutan-2-yl)sulfonyl-4,5-difluorobenzoic acid

3-(1-amino-1-oxobutan-2-yl)sulfonyl-4,5-difluorobenzoic acid (PubChem CID 105116189) has the molecular formula C11H11F2NO5S and a molecular weight of 307.27 g/mol. Its IUPAC name is 3-(1-amino-1-oxobutan-2-yl)sulfonyl-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name3-(1-amino-1-oxobutan-2-yl)sulfonyl-4,5-difluorobenzoic acid
PubChem CID105116189
Molecular FormulaC11H11F2NO5S
Molecular Weight307.27 g/mol
Exact Mass307.03
IUPAC Name3-(1-amino-1-oxobutan-2-yl)sulfonyl-4,5-difluorobenzoic acid
SMILESCCC(C(N)=O)S(=O)(=O)c1cc(C(=O)O)cc(F)c1F
InChIInChI=1S/C11H11F2NO5S/c1-2-7(10(14)15)20(18,19)8-4-5(11(16)17)3-6(12)9(8)13/h3-4,7H,2H2,1H3,(H2,14,15)(H,16,17)
InChIKeyCFYZEUKHXBNLEF-UHFFFAOYSA-N
XLogP0.70
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-amino-1-oxobutan-2-yl)sulfonyl-4-methoxybenzoic acid
CID 62901964
3,4-difluoro-5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
CID 107216179
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 106168352
3,4-difluoro-5-pentylsulfonylbenzoic acid
CID 105115938
3,4-difluoro-5-(methylsulfamoyl)benzoic acid
CID 105111222
3,4-difluoro-5-(1-methoxybutan-2-ylsulfamoyl)benzoic acid
CID 104654423
3,4-difluoro-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 104656561
3-(3-ethylsulfanylpropylsulfonyl)-4,5-difluorobenzoic acid
CID 105116549
3-(1-amino-1-oxobutan-2-yl)sulfonyl-2,5-dichlorobenzoic acid
CID 62900058
3-[2-(diethylamino)ethylsulfonyl]-4,5-difluorobenzoic acid
CID 105116158
3,4-difluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
CID 105116687
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 106168371

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-1-oxobutan-2-yl)sulfonyl-4,5-difluorobenzoic acid?
The IUPAC name of 3-(1-amino-1-oxobutan-2-yl)sulfonyl-4,5-difluorobenzoic acid (CID 105116189) is 3-(1-amino-1-oxobutan-2-yl)sulfonyl-4,5-difluorobenzoic acid.
What is the SMILES notation for 3-(1-amino-1-oxobutan-2-yl)sulfonyl-4,5-difluorobenzoic acid?
The canonical SMILES for 3-(1-amino-1-oxobutan-2-yl)sulfonyl-4,5-difluorobenzoic acid is CCC(C(N)=O)S(=O)(=O)c1cc(C(=O)O)cc(F)c1F.
What is the InChIKey of 3-(1-amino-1-oxobutan-2-yl)sulfonyl-4,5-difluorobenzoic acid?
The InChIKey is CFYZEUKHXBNLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO5S/c1-2-7(10(14)15)20(18,19)8-4-5(11(16)17)3-6(12)9(8)13/h3-4,7H,2H2,1H3,(H2,14,15)(H,16,17).
What are the key properties of 3-(1-amino-1-oxobutan-2-yl)sulfonyl-4,5-difluorobenzoic acid?
3-(1-amino-1-oxobutan-2-yl)sulfonyl-4,5-difluorobenzoic acid has a molecular weight of 307.27 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-1-oxobutan-2-yl)sulfonyl-4,5-difluorobenzoic acid is sourced from PubChem (CID 105116189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).