4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid

C12H16FNO4S — CID 43084932

IUPAC4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
SMILESCC(C)C(C)NS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H16FNO4S/c1-7(2)8(3)14-19(17,18)11-6-9(12(15)16)4-5-10(11)13/h4-8,14H,1-3H3,(H,15,16)
InChIKeyAHCSHYIXEUCSNS-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.85
Rot. Bonds5

About 4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid

4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid (PubChem CID 43084932) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
PubChem CID43084932
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
SMILESCC(C)C(C)NS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C12H16FNO4S/c1-7(2)8(3)14-19(17,18)11-6-9(12(15)16)4-5-10(11)13/h4-8,14H,1-3H3,(H,15,16)
InChIKeyAHCSHYIXEUCSNS-UHFFFAOYSA-N
XLogP1.85
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
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3-[[(1R)-1-cyclopentylethyl]sulfamoyl]-4-fluorobenzoic acid
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4-fluoro-3-[1-(furan-2-yl)ethylsulfamoyl]benzoic acid
CID 43399440
4-fluoro-3-[[(1S)-1-(furan-2-yl)ethyl]sulfamoyl]benzoic acid
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4-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 21307132
3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid
CID 83005612
3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid
CID 113303553
4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid
CID 30056496
3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid
CID 62668422
3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid
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3-(dimethylsulfamoyl)-4-fluorobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid (CID 43084932) is 4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid is CC(C)C(C)NS(=O)(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid?
The InChIKey is AHCSHYIXEUCSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-7(2)8(3)14-19(17,18)11-6-9(12(15)16)4-5-10(11)13/h4-8,14H,1-3H3,(H,15,16).
What are the key properties of 4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid?
4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 43084932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).