2-fluoro-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid

C13H18FNO4S — CID 63983001

IUPAC2-fluoro-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
SMILESCCC(C)(C)N(C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H18FNO4S/c1-5-13(2,3)15(4)20(18,19)9-6-7-11(14)10(8-9)12(16)17/h6-8H,5H2,1-4H3,(H,16,17)
InChIKeyGURRMJWKKOJEHM-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.33
Rot. Bonds5

About 2-fluoro-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid

2-fluoro-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid (PubChem CID 63983001) has the molecular formula C13H18FNO4S and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-fluoro-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
PubChem CID63983001
Molecular FormulaC13H18FNO4S
Molecular Weight303.36 g/mol
Exact Mass303.09
IUPAC Name2-fluoro-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
SMILESCCC(C)(C)N(C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C13H18FNO4S/c1-5-13(2,3)15(4)20(18,19)9-6-7-11(14)10(8-9)12(16)17/h6-8H,5H2,1-4H3,(H,16,17)
InChIKeyGURRMJWKKOJEHM-UHFFFAOYSA-N
XLogP2.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63983665
2-fluoro-5-[methyl(phosphanylmethyl)sulfamoyl]benzoic acid
CID 155444287
5-[ethyl(2-methylpropyl)sulfamoyl]-2-fluorobenzoic acid
CID 43273627
5-chloro-2-fluoro-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63983886
2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid
CID 43269326
5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid
CID 63693254
5-[(2,4-dimethylphenyl)-methylsulfamoyl]-2-fluorobenzoic acid
CID 71890309
4-hydroxy-N-methyl-N-(2-methylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 63958971
2-fluoro-5-[methyl(piperidin-4-yl)sulfamoyl]benzoic acid
CID 61403448
2-fluoro-5-(2,2,2-trifluoroethylsulfonyl)benzoic acid
CID 43323585
4-ethyl-3-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63981719
3-[3-[methyl(2-methylbutan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76996682

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid (CID 63983001) is 2-fluoro-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid is CCC(C)(C)N(C)S(=O)(=O)c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid?
The InChIKey is GURRMJWKKOJEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-5-13(2,3)15(4)20(18,19)9-6-7-11(14)10(8-9)12(16)17/h6-8H,5H2,1-4H3,(H,16,17).
What are the key properties of 2-fluoro-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid?
2-fluoro-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 63983001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).