4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid

C12H16FNO5S — CID 102919575

IUPAC4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid
SMILESCN(CC(C)(C)O)S(=O)(=O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C12H16FNO5S/c1-12(2,17)7-14(3)20(18,19)10-6-8(13)4-5-9(10)11(15)16/h4-6,17H,7H2,1-3H3,(H,15,16)
InChIKeyUMKAZOUNHYBKDP-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.92
Rot. Bonds5

About 4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid

4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid (PubChem CID 102919575) has the molecular formula C12H16FNO5S and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid
PubChem CID102919575
Molecular FormulaC12H16FNO5S
Molecular Weight305.33 g/mol
Exact Mass305.07
IUPAC Name4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid
SMILESCN(CC(C)(C)O)S(=O)(=O)c1cc(F)ccc1C(=O)O
InChIInChI=1S/C12H16FNO5S/c1-12(2,17)7-14(3)20(18,19)10-6-8(13)4-5-9(10)11(15)16/h4-6,17H,7H2,1-3H3,(H,15,16)
InChIKeyUMKAZOUNHYBKDP-UHFFFAOYSA-N
XLogP0.92
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid
CID 79390718
4-fluoro-2-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 102919424
2-[(2-ethoxy-2-oxoethyl)-methylsulfamoyl]-4-fluorobenzoic acid
CID 102919494
4-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387236
2-[cyclopentyl(methyl)sulfamoyl]-4-fluorobenzoic acid
CID 102919407
4-fluoro-2-methylsulfonylbenzoic acid
CID 54524852
4-fluoro-2-[methyl(pyridin-4-yl)sulfamoyl]benzoic acid
CID 106934695
2-[ethyl(2-methylpropyl)sulfamoyl]-4-fluorobenzoic acid
CID 102919413
2,4,6-trifluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387138
4-chloro-2-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 79387779
4-bromo-2-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 75509763
2-[ethyl(2-methylbutyl)sulfamoyl]-4-fluorobenzoic acid
CID 102919577

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid (CID 102919575) is 4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid is CN(CC(C)(C)O)S(=O)(=O)c1cc(F)ccc1C(=O)O.
What is the InChIKey of 4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid?
The InChIKey is UMKAZOUNHYBKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5S/c1-12(2,17)7-14(3)20(18,19)10-6-8(13)4-5-9(10)11(15)16/h4-6,17H,7H2,1-3H3,(H,15,16).
What are the key properties of 4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid?
4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid has a molecular weight of 305.33 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoic acid is sourced from PubChem (CID 102919575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).