2-[2-[4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid

C17H16F3NO5S — CID 54585640

IUPAC2-[2-[4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCN(c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1)S(C)(=O)=O
InChIInChI=1S/C17H16F3NO5S/c1-21(27(2,24)25)13-6-3-11(4-7-13)14-9-12(17(18,19)20)5-8-15(14)26-10-16(22)23/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyDRFYLNDYPJDLJQ-UHFFFAOYSA-N
MW403.38 g/mol
LogP3.23
Rot. Bonds6

About 2-[2-[4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-[4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 54585640) has the molecular formula C17H16F3NO5S and a molecular weight of 403.38 g/mol. Its IUPAC name is 2-[2-[4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID54585640
Molecular FormulaC17H16F3NO5S
Molecular Weight403.38 g/mol
Exact Mass403.07
IUPAC Name2-[2-[4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCN(c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1)S(C)(=O)=O
InChIInChI=1S/C17H16F3NO5S/c1-21(27(2,24)25)13-6-3-11(4-7-13)14-9-12(17(18,19)20)5-8-15(14)26-10-16(22)23/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyDRFYLNDYPJDLJQ-UHFFFAOYSA-N
XLogP3.23
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-Chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 54580766
2-[2-[2-Methyl-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 54580767
2-[2-[2-Chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-fluorophenoxy]acetic acid
CID 54586636
2-[4-[[3,5-Bis(trifluoromethyl)phenyl]sulfonyl-octylamino]phenoxy]acetic acid
CID 24180447
2-[4-[[4-(Ethylamino)-3-propan-2-ylphenyl]methyl]phenoxy]acetic acid
CID 162647914
2-[2-Fluoro-4-[4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]phenyl]phenoxy]acetic acid
CID 177371426
2-[4-[4-[Benzenesulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid
CID 177371427
2-[4-[4-[Cyclohexylsulfonyl(2-methylpropyl)amino]phenyl]-2-fluorophenoxy]acetic acid
CID 177371428
2-[N-methylsulfonyl-4-[4-(trifluoromethoxy)phenyl]anilino]acetic acid
CID 11383692
2-[2-methyl-4-[[N-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid
CID 18448273
[2-Methyl-4-({pentyl[4'-(trifluoromethyl)-1,1'-biphenyl-3-yl]amino}sulfonyl)phenoxy]acetic acid
CID 18448278
[2-Methyl-4-({propyl[4'-(trifluoromethyl)-1,1'-biphenyl-3-yl]amino}methyl)phenoxy]acetic acid
CID 18448280

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-[4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid (CID 54585640) is 2-[2-[4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid is CN(c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[2-[4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is DRFYLNDYPJDLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO5S/c1-21(27(2,24)25)13-6-3-11(4-7-13)14-9-12(17(18,19)20)5-8-15(14)26-10-16(22)23/h3-9H,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-[4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-[4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 403.38 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 54585640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).