5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid

C16H16FNO4S — CID 146121517

IUPAC5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid
SMILESCc1ccc(NS(=O)(=O)c2c(C)cc(F)cc2C)cc1C(=O)O
InChIInChI=1S/C16H16FNO4S/c1-9-4-5-13(8-14(9)16(19)20)18-23(21,22)15-10(2)6-12(17)7-11(15)3/h4-8,18H,1-3H3,(H,19,20)
InChIKeyKQIVNAYNSHFPRF-UHFFFAOYSA-N
MW337.37 g/mol
LogP3.25
Rot. Bonds4

About 5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid

5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid (PubChem CID 146121517) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is 5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid
PubChem CID146121517
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Name5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid
SMILESCc1ccc(NS(=O)(=O)c2c(C)cc(F)cc2C)cc1C(=O)O
InChIInChI=1S/C16H16FNO4S/c1-9-4-5-13(8-14(9)16(19)20)18-23(21,22)15-10(2)6-12(17)7-11(15)3/h4-8,18H,1-3H3,(H,19,20)
InChIKeyKQIVNAYNSHFPRF-UHFFFAOYSA-N
XLogP3.25
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-(3-hydroxy-4-methylphenyl)-2,6-dimethylbenzenesulfonamide
CID 107327721
4-fluoro-N-(3-fluoro-4-hydroxyphenyl)-2,6-dimethylbenzenesulfonamide
CID 107327223
N-(4-amino-3-methylphenyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107326089
N-(3,5-difluorophenyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107326533
4-fluoro-N-(3-hydroxyphenyl)-2,6-dimethylbenzenesulfonamide
CID 107326957
2-methyl-5-(propylsulfonylamino)benzoic acid
CID 63653698
N-(4-cyanophenyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107326514
2-[4-(2-fluorophenyl)piperazin-1-yl]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766307
4-fluoro-N-[3-(hydroxymethyl)phenyl]-2,6-dimethylbenzenesulfonamide
CID 107326857
5-[(4-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 63653506
2-(dipropylamino)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055104
5-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfamoyl]-2-methylbenzoic acid
CID 58937182

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid?
The IUPAC name of 5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid (CID 146121517) is 5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid?
The canonical SMILES for 5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid is Cc1ccc(NS(=O)(=O)c2c(C)cc(F)cc2C)cc1C(=O)O.
What is the InChIKey of 5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid?
The InChIKey is KQIVNAYNSHFPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-9-4-5-13(8-14(9)16(19)20)18-23(21,22)15-10(2)6-12(17)7-11(15)3/h4-8,18H,1-3H3,(H,19,20).
What are the key properties of 5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid?
5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid has a molecular weight of 337.37 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-2-methylbenzoic acid is sourced from PubChem (CID 146121517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).