3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid

C13H18FNO5S — CID 79378930

IUPAC3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid
SMILESCCN(CC(C)(C)O)S(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H18FNO5S/c1-4-15(8-13(2,3)18)21(19,20)11-7-9(12(16)17)5-6-10(11)14/h5-7,18H,4,8H2,1-3H3,(H,16,17)
InChIKeyRBSUBSWMXVTGEO-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.31
Rot. Bonds6

About 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid

3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid (PubChem CID 79378930) has the molecular formula C13H18FNO5S and a molecular weight of 319.35 g/mol. Its IUPAC name is 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid
PubChem CID79378930
Molecular FormulaC13H18FNO5S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid
SMILESCCN(CC(C)(C)O)S(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H18FNO5S/c1-4-15(8-13(2,3)18)21(19,20)11-7-9(12(16)17)5-6-10(11)14/h5-7,18H,4,8H2,1-3H3,(H,16,17)
InChIKeyRBSUBSWMXVTGEO-UHFFFAOYSA-N
XLogP1.31
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoic acid
CID 79378929
3-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid
CID 79482166
3-(dimethylsulfamoyl)-4-fluorobenzoic acid
CID 11118373
N-benzyl-3-(diethylsulfamoyl)-4-fluorobenzamide
CID 26534788
4-chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
5-amino-2-bromo-N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 79381757
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid
CID 43323658
3-(diethylsulfamoyl)-4-fluoro-N-(2-methylpropyl)-N-propan-2-ylbenzamide
CID 55670053
3-ethoxysulfonyl-4-fluorobenzoic acid
CID 58969232
3-[ethyl(2-hydroxyethyl)sulfamoyl]-4-methylbenzoic acid
CID 60951989
[2-(dimethylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529926
4-fluoro-3-(2-methylbutan-2-ylsulfamoyl)benzoic acid
CID 30056496

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid (CID 79378930) is 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid is CCN(CC(C)(C)O)S(=O)(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid?
The InChIKey is RBSUBSWMXVTGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO5S/c1-4-15(8-13(2,3)18)21(19,20)11-7-9(12(16)17)5-6-10(11)14/h5-7,18H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid?
3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid has a molecular weight of 319.35 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid is sourced from PubChem (CID 79378930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).