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

C17H15ClF3NO5S — CID 54580766

IUPAC2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCN(c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C17H15ClF3NO5S/c1-22(28(2,25)26)11-4-5-12(14(18)8-11)13-7-10(17(19,20)21)3-6-15(13)27-9-16(23)24/h3-8H,9H2,1-2H3,(H,23,24)
InChIKeyUSPKBVJAPGRDPR-UHFFFAOYSA-N
MW437.82 g/mol
LogP3.88
Rot. Bonds6

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

2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 54580766) has the molecular formula C17H15ClF3NO5S and a molecular weight of 437.82 g/mol. Its IUPAC name is 2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID54580766
Molecular FormulaC17H15ClF3NO5S
Molecular Weight437.82 g/mol
Exact Mass437.03
IUPAC Name2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCN(c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C17H15ClF3NO5S/c1-22(28(2,25)26)11-4-5-12(14(18)8-11)13-7-10(17(19,20)21)3-6-15(13)27-9-16(23)24/h3-8H,9H2,1-2H3,(H,23,24)
InChIKeyUSPKBVJAPGRDPR-UHFFFAOYSA-N
XLogP3.88
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.82
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid (CID 54580766) is 2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid is CN(c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is USPKBVJAPGRDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3NO5S/c1-22(28(2,25)26)11-4-5-12(14(18)8-11)13-7-10(17(19,20)21)3-6-15(13)27-9-16(23)24/h3-8H,9H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 437.82 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-chloro-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 54580766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).