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

C18H18F3NO5S — CID 54580767

IUPAC2-[2-[2-methyl-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCc1cc(N(C)S(C)(=O)=O)ccc1-c1cc(C(F)(F)F)ccc1OCC(=O)O
InChIInChI=1S/C18H18F3NO5S/c1-11-8-13(22(2)28(3,25)26)5-6-14(11)15-9-12(18(19,20)21)4-7-16(15)27-10-17(23)24/h4-9H,10H2,1-3H3,(H,23,24)
InChIKeyZDNBNAYDTFTYCS-UHFFFAOYSA-N
MW417.41 g/mol
LogP3.54
Rot. Bonds6

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

2-[2-[2-methyl-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 54580767) has the molecular formula C18H18F3NO5S and a molecular weight of 417.41 g/mol. Its IUPAC name is 2-[2-[2-methyl-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-methyl-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID54580767
Molecular FormulaC18H18F3NO5S
Molecular Weight417.41 g/mol
Exact Mass417.09
IUPAC Name2-[2-[2-methyl-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCc1cc(N(C)S(C)(=O)=O)ccc1-c1cc(C(F)(F)F)ccc1OCC(=O)O
InChIInChI=1S/C18H18F3NO5S/c1-11-8-13(22(2)28(3,25)26)5-6-14(11)15-9-12(18(19,20)21)4-7-16(15)27-10-17(23)24/h4-9H,10H2,1-3H3,(H,23,24)
InChIKeyZDNBNAYDTFTYCS-UHFFFAOYSA-N
XLogP3.54
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 53359023
2-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333700
2-[2-[5-methyl-2-[methyl(methylsulfonyl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333662
2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333663
2-[2-(5-fluoro-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333669
2-[2-[2-methyl-4-(2-oxohexyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333643
2-[2-(2-chloro-5-sulfamoylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11315819
2-[2-(2-chlorothiophen-3-yl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11515553
2-[2-(5-cyano-2-methoxyphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11210307
2-[2-(5-aminosulfanyl-2-chlorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 142950719
2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 54587655
2-[2-[(2-chloro-4-methylsulfonylphenyl)methyl]-4-(trifluoromethyl)phenoxy]acetic acid
CID 58516131

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methyl-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-[2-methyl-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid (CID 54580767) is 2-[2-[2-methyl-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-methyl-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[2-methyl-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid is Cc1cc(N(C)S(C)(=O)=O)ccc1-c1cc(C(F)(F)F)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-[2-methyl-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is ZDNBNAYDTFTYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO5S/c1-11-8-13(22(2)28(3,25)26)5-6-14(11)15-9-12(18(19,20)21)4-7-16(15)27-10-17(23)24/h4-9H,10H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-[2-methyl-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-[2-methyl-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 417.41 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methyl-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 54580767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).