2-fluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid

C12H16FNO4S — CID 115485540

IUPAC2-fluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid
SMILESCC(C)(CNc1ccc(C(=O)O)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C12H16FNO4S/c1-12(2,19(3,17)18)7-14-8-4-5-9(11(15)16)10(13)6-8/h4-6,14H,7H2,1-3H3,(H,15,16)
InChIKeyUZMLVTIURAYQEP-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.76
Rot. Bonds5

About 2-fluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid

2-fluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid (PubChem CID 115485540) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-fluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid
PubChem CID115485540
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name2-fluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid
SMILESCC(C)(CNc1ccc(C(=O)O)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C12H16FNO4S/c1-12(2,19(3,17)18)7-14-8-4-5-9(11(15)16)10(13)6-8/h4-6,14H,7H2,1-3H3,(H,15,16)
InChIKeyUZMLVTIURAYQEP-UHFFFAOYSA-N
XLogP1.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-[(4-hydroxy-2,2-dimethylbutyl)amino]benzoic acid
CID 114150322
2-fluoro-4-(2-methylprop-2-enylamino)benzoic acid
CID 114619128
3-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid
CID 102823160
4-(tert-butylamino)-2-fluorobenzoic acid
CID 66789371
2-fluoro-4-(hydroxyamino)benzoic acid
CID 142889242
2-fluoro-4-(pentylamino)benzoic acid
CID 115485129
2-fluoro-4-(trifluoromethylsulfonylamino)benzoic acid
CID 58727995
2-fluoro-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197924
2-fluoro-4-(hexylamino)benzoic acid
CID 115485484
2-fluoro-4-(3-hydroxybutylamino)benzoic acid
CID 115485505
2-fluoro-4-[(3-hydroxy-2-methylpropyl)amino]benzoic acid
CID 115485507
2-fluoro-4-(sulfamoylamino)benzoic acid
CID 107793195

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid (CID 115485540) is 2-fluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid is CC(C)(CNc1ccc(C(=O)O)c(F)c1)S(C)(=O)=O.
What is the InChIKey of 2-fluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid?
The InChIKey is UZMLVTIURAYQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-12(2,19(3,17)18)7-14-8-4-5-9(11(15)16)10(13)6-8/h4-6,14H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-fluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid?
2-fluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoic acid is sourced from PubChem (CID 115485540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).