5-[(2,4-dimethylphenyl)-methylsulfamoyl]-2-fluorobenzoic acid

C16H16FNO4S — CID 71890309

IUPAC5-[(2,4-dimethylphenyl)-methylsulfamoyl]-2-fluorobenzoic acid
SMILESCc1ccc(N(C)S(=O)(=O)c2ccc(F)c(C(=O)O)c2)c(C)c1
InChIInChI=1S/C16H16FNO4S/c1-10-4-7-15(11(2)8-10)18(3)23(21,22)12-5-6-14(17)13(9-12)16(19)20/h4-9H,1-3H3,(H,19,20)
InChIKeyDBHRACDVLKHSBV-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.97
Rot. Bonds4

About 5-[(2,4-dimethylphenyl)-methylsulfamoyl]-2-fluorobenzoic acid

5-[(2,4-dimethylphenyl)-methylsulfamoyl]-2-fluorobenzoic acid (PubChem CID 71890309) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is 5-[(2,4-dimethylphenyl)-methylsulfamoyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(2,4-dimethylphenyl)-methylsulfamoyl]-2-fluorobenzoic acid
PubChem CID71890309
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Name5-[(2,4-dimethylphenyl)-methylsulfamoyl]-2-fluorobenzoic acid
SMILESCc1ccc(N(C)S(=O)(=O)c2ccc(F)c(C(=O)O)c2)c(C)c1
InChIInChI=1S/C16H16FNO4S/c1-10-4-7-15(11(2)8-10)18(3)23(21,22)12-5-6-14(17)13(9-12)16(19)20/h4-9H,1-3H3,(H,19,20)
InChIKeyDBHRACDVLKHSBV-UHFFFAOYSA-N
XLogP2.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(2,4-dimethylphenyl)-3-fluoro-N-methylbenzenesulfonamide
CID 103697429
2-fluoro-5-[methyl(phosphanylmethyl)sulfamoyl]benzoic acid
CID 155444287
2-fluoro-5-[methyl(2-methylbutan-2-yl)sulfamoyl]benzoic acid
CID 63983001
N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520515
5-[3-(dimethylamino)propyl-methylsulfamoyl]-2-fluorobenzoic acid
CID 63693254
3-methyl-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 53278713
4-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid
CID 100552827
(2,4-dimethylphenyl)-methylsulfamic acid
CID 19750978
5-fluoro-2-(N,2,4-trimethylanilino)benzoic acid
CID 63536667
N-(4-chloro-2-methylphenyl)-N-methylnaphthalene-2-sulfonamide
CID 100532875
2-fluoro-5-[propan-2-yl(propyl)sulfamoyl]benzoic acid
CID 43269326
3-[(4-chlorophenyl)sulfonyl-methylamino]-4-methylbenzoic acid
CID 100553005

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dimethylphenyl)-methylsulfamoyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(2,4-dimethylphenyl)-methylsulfamoyl]-2-fluorobenzoic acid (CID 71890309) is 5-[(2,4-dimethylphenyl)-methylsulfamoyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(2,4-dimethylphenyl)-methylsulfamoyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(2,4-dimethylphenyl)-methylsulfamoyl]-2-fluorobenzoic acid is Cc1ccc(N(C)S(=O)(=O)c2ccc(F)c(C(=O)O)c2)c(C)c1.
What is the InChIKey of 5-[(2,4-dimethylphenyl)-methylsulfamoyl]-2-fluorobenzoic acid?
The InChIKey is DBHRACDVLKHSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-10-4-7-15(11(2)8-10)18(3)23(21,22)12-5-6-14(17)13(9-12)16(19)20/h4-9H,1-3H3,(H,19,20).
What are the key properties of 5-[(2,4-dimethylphenyl)-methylsulfamoyl]-2-fluorobenzoic acid?
5-[(2,4-dimethylphenyl)-methylsulfamoyl]-2-fluorobenzoic acid has a molecular weight of 337.37 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dimethylphenyl)-methylsulfamoyl]-2-fluorobenzoic acid is sourced from PubChem (CID 71890309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).