2-[4-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid

C24H24FNO5S — CID 177371427

IUPAC2-[4-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid
SMILESCC(C)CN(c1ccc(-c2ccc(OCC(=O)O)c(F)c2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24FNO5S/c1-17(2)15-26(32(29,30)21-6-4-3-5-7-21)20-11-8-18(9-12-20)19-10-13-23(22(25)14-19)31-16-24(27)28/h3-14,17H,15-16H2,1-2H3,(H,27,28)
InChIKeyZIPIOFOCUOZFJA-UHFFFAOYSA-N
MW457.52 g/mol
LogP4.81
Rot. Bonds9

About 2-[4-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid

2-[4-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid (PubChem CID 177371427) has the molecular formula C24H24FNO5S and a molecular weight of 457.52 g/mol. Its IUPAC name is 2-[4-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid
PubChem CID177371427
Molecular FormulaC24H24FNO5S
Molecular Weight457.52 g/mol
Exact Mass457.14
IUPAC Name2-[4-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid
SMILESCC(C)CN(c1ccc(-c2ccc(OCC(=O)O)c(F)c2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24FNO5S/c1-17(2)15-26(32(29,30)21-6-4-3-5-7-21)20-11-8-18(9-12-20)19-10-13-23(22(25)14-19)31-16-24(27)28/h3-14,17H,15-16H2,1-2H3,(H,27,28)
InChIKeyZIPIOFOCUOZFJA-UHFFFAOYSA-N
XLogP4.81
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-Methyl-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 54580767
2-(4''-(N-methylmethylsulfonamido)-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 54585640
2-[4-[[3-[2,6-Dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]-2-fluorophenoxy]acetic acid
CID 146763588
Methyl (4-{[4-(2-fluorophenyl)-1-piperazinyl]sulfonyl}-2-methylphenoxy)acetate
CID 2214687
2-[4-[Butyl-[3-(4-methoxyphenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
CID 54585904
2-[2-Methyl-4-[3-methylbutyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]phenoxy]acetic acid
CID 54586832
2-[4-[Butyl-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
CID 54586873
N-[4-[4-(4-ethoxyphenyl)-1,1,1-trifluoro-2-hydroxybut-3-yn-2-yl]phenyl]-N-(2-methylpropyl)benzenesulfonamide
CID 70684628
2-[2-Fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid
CID 155550483
[4-[Methyl-(4-methylphenyl)sulfonylamino]phenyl] 2-phenoxyacetate
CID 2366563
BLT2 antagonist-1
CID 126508633
2-[4-(N-methylnaphthalene-2-sulfonamido)phenoxy]acetic acid
CID 2385983

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid?
The IUPAC name of 2-[4-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid (CID 177371427) is 2-[4-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid is CC(C)CN(c1ccc(-c2ccc(OCC(=O)O)c(F)c2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[4-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid?
The InChIKey is ZIPIOFOCUOZFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO5S/c1-17(2)15-26(32(29,30)21-6-4-3-5-7-21)20-11-8-18(9-12-20)19-10-13-23(22(25)14-19)31-16-24(27)28/h3-14,17H,15-16H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid?
2-[4-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid has a molecular weight of 457.52 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid is sourced from PubChem (CID 177371427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).