2-[(4-fluorophenyl)sulfonyl-methylamino]-3,4-dimethylbenzoic acid

C16H16FNO4S — CID 69306956

IUPAC2-[(4-fluorophenyl)sulfonyl-methylamino]-3,4-dimethylbenzoic acid
SMILESCc1ccc(C(=O)O)c(N(C)S(=O)(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C16H16FNO4S/c1-10-4-9-14(16(19)20)15(11(10)2)18(3)23(21,22)13-7-5-12(17)6-8-13/h4-9H,1-3H3,(H,19,20)
InChIKeyZPVYKPRJXXTTGV-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.97
Rot. Bonds4

About 2-[(4-fluorophenyl)sulfonyl-methylamino]-3,4-dimethylbenzoic acid

2-[(4-fluorophenyl)sulfonyl-methylamino]-3,4-dimethylbenzoic acid (PubChem CID 69306956) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfonyl-methylamino]-3,4-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfonyl-methylamino]-3,4-dimethylbenzoic acid
PubChem CID69306956
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Name2-[(4-fluorophenyl)sulfonyl-methylamino]-3,4-dimethylbenzoic acid
SMILESCc1ccc(C(=O)O)c(N(C)S(=O)(=O)c2ccc(F)cc2)c1C
InChIInChI=1S/C16H16FNO4S/c1-10-4-9-14(16(19)20)15(11(10)2)18(3)23(21,22)13-7-5-12(17)6-8-13/h4-9H,1-3H3,(H,19,20)
InChIKeyZPVYKPRJXXTTGV-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

3-[(4-fluorophenyl)sulfonyl-methylamino]-2,4-dimethylbenzenesulfonamide
CID 2947972
methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate
CID 22633899
4-[[3-[(4-fluorophenyl)sulfonyl-methylamino]-2,4-dimethylphenyl]sulfonylamino]butanoic acid
CID 71945610
4-fluoro-N-hydroxy-N-methylbenzenesulfonamide
CID 130971080
N-(2,6-difluorophenyl)-4-fluoro-N-methylbenzenesulfonamide
CID 47359938
3,4-dimethyl-2-[methyl-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfonyl]amino]benzoic acid
CID 67937790
(2,3,6-trimethylphenyl) 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 26880283
2-fluoro-3,4-dimethylbenzoic acid
CID 58240541
N-(5-chloro-2-methylphenyl)-4-fluoro-N-methylbenzenesulfonamide
CID 100503345
5-[(2,4-dimethylphenyl)-methylsulfamoyl]-2-fluorobenzoic acid
CID 71890309
5-bromo-2-[(4-butoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid
CID 23506748
N-(4-bromophenyl)-4-fluoro-N-methylbenzenesulfonamide
CID 100502341

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfonyl-methylamino]-3,4-dimethylbenzoic acid?
The IUPAC name of 2-[(4-fluorophenyl)sulfonyl-methylamino]-3,4-dimethylbenzoic acid (CID 69306956) is 2-[(4-fluorophenyl)sulfonyl-methylamino]-3,4-dimethylbenzoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfonyl-methylamino]-3,4-dimethylbenzoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)sulfonyl-methylamino]-3,4-dimethylbenzoic acid is Cc1ccc(C(=O)O)c(N(C)S(=O)(=O)c2ccc(F)cc2)c1C.
What is the InChIKey of 2-[(4-fluorophenyl)sulfonyl-methylamino]-3,4-dimethylbenzoic acid?
The InChIKey is ZPVYKPRJXXTTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-10-4-9-14(16(19)20)15(11(10)2)18(3)23(21,22)13-7-5-12(17)6-8-13/h4-9H,1-3H3,(H,19,20).
What are the key properties of 2-[(4-fluorophenyl)sulfonyl-methylamino]-3,4-dimethylbenzoic acid?
2-[(4-fluorophenyl)sulfonyl-methylamino]-3,4-dimethylbenzoic 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 2-[(4-fluorophenyl)sulfonyl-methylamino]-3,4-dimethylbenzoic acid is sourced from PubChem (CID 69306956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).