2-[4-[butyl-[3-(4-chlorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid

C28H29ClF3NO5S — CID 54586870

IUPAC2-[4-[butyl-[3-(4-chlorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
SMILESCCCCN(c1cc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIInChI=1S/C28H29ClF3NO5S/c1-5-6-13-33(39(36,37)26-12-11-25(17(2)18(26)3)38-19(4)27(34)35)24-15-21(14-22(16-24)28(30,31)32)20-7-9-23(29)10-8-20/h7-12,14-16,19H,5-6,13H2,1-4H3,(H,34,35)
InChIKeyCCXPJULYZFZEGR-UHFFFAOYSA-N
MW584.06 g/mol
LogP7.49
Rot. Bonds10

About 2-[4-[butyl-[3-(4-chlorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid

2-[4-[butyl-[3-(4-chlorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid (PubChem CID 54586870) has the molecular formula C28H29ClF3NO5S and a molecular weight of 584.06 g/mol. Its IUPAC name is 2-[4-[butyl-[3-(4-chlorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[butyl-[3-(4-chlorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
PubChem CID54586870
Molecular FormulaC28H29ClF3NO5S
Molecular Weight584.06 g/mol
Exact Mass583.14
IUPAC Name2-[4-[butyl-[3-(4-chlorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
SMILESCCCCN(c1cc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIInChI=1S/C28H29ClF3NO5S/c1-5-6-13-33(39(36,37)26-12-11-25(17(2)18(26)3)38-19(4)27(34)35)24-15-21(14-22(16-24)28(30,31)32)20-7-9-23(29)10-8-20/h7-12,14-16,19H,5-6,13H2,1-4H3,(H,34,35)
InChIKeyCCXPJULYZFZEGR-UHFFFAOYSA-N
XLogP7.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.06
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[butyl-[3-(4-chlorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid with MolForge

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Related Compounds

2-[4-[butyl-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
CID 54583998
2-[4-[butyl-[3-(3-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
CID 54581011
2-[4-[[3-(4-chlorophenyl)-2-methylphenyl]-propylsulfamoyl]-2,3-dimethylphenoxy]propanoic acid
CID 54582993
2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2-fluoro-3-methoxyphenoxy]propanoic acid
CID 54585897
2-[2-methyl-4-[2-[pentyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]ethoxy]phenoxy]propanoic acid
CID 154458460
2-(4-chloro-2-methylphenoxy)propanoic acid;methyl(trioctyl)azanium;chloride
CID 67127245
2-[2-fluoro-5-(trifluoromethyl)phenoxy]propanoic acid
CID 152752658
azane;2-(4-chloro-2-methylphenoxy)propanoic acid
CID 13376687
2-[4-[butyl-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate
CID 18448377
potassium;2-(4-chloro-2-methylphenoxy)propanoic acid;hydride
CID 173089242
2-[2-methyl-4-(2-methylbutan-2-yl)phenoxy]propanoic acid
CID 71089254
2-[3-(4-chloro-N-methylanilino)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 25268358

Frequently Asked Questions

What is the IUPAC name of 2-[4-[butyl-[3-(4-chlorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
The IUPAC name of 2-[4-[butyl-[3-(4-chlorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid (CID 54586870) is 2-[4-[butyl-[3-(4-chlorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[butyl-[3-(4-chlorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
The canonical SMILES for 2-[4-[butyl-[3-(4-chlorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid is CCCCN(c1cc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C.
What is the InChIKey of 2-[4-[butyl-[3-(4-chlorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
The InChIKey is CCXPJULYZFZEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3NO5S/c1-5-6-13-33(39(36,37)26-12-11-25(17(2)18(26)3)38-19(4)27(34)35)24-15-21(14-22(16-24)28(30,31)32)20-7-9-23(29)10-8-20/h7-12,14-16,19H,5-6,13H2,1-4H3,(H,34,35).
What are the key properties of 2-[4-[butyl-[3-(4-chlorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
2-[4-[butyl-[3-(4-chlorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid has a molecular weight of 584.06 g/mol, XLogP of 7.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[butyl-[3-(4-chlorophenyl)-5-(trifluoromethyl)phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid is sourced from PubChem (CID 54586870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).