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

C28H31ClFNO5S — CID 54583998

IUPAC2-[4-[butyl-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
SMILESCCCCN(c1cc(-c2ccc(Cl)cc2)c(F)cc1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIInChI=1S/C28H31ClFNO5S/c1-6-7-14-31(25-16-23(24(30)15-17(25)2)21-8-10-22(29)11-9-21)37(34,35)27-13-12-26(18(3)19(27)4)36-20(5)28(32)33/h8-13,15-16,20H,6-7,14H2,1-5H3,(H,32,33)
InChIKeyLXSLFGKGTOSBCI-UHFFFAOYSA-N
MW548.08 g/mol
LogP6.92
Rot. Bonds10

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

2-[4-[butyl-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid (PubChem CID 54583998) has the molecular formula C28H31ClFNO5S and a molecular weight of 548.08 g/mol. Its IUPAC name is 2-[4-[butyl-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[butyl-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
PubChem CID54583998
Molecular FormulaC28H31ClFNO5S
Molecular Weight548.08 g/mol
Exact Mass547.16
IUPAC Name2-[4-[butyl-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
SMILESCCCCN(c1cc(-c2ccc(Cl)cc2)c(F)cc1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIInChI=1S/C28H31ClFNO5S/c1-6-7-14-31(25-16-23(24(30)15-17(25)2)21-8-10-22(29)11-9-21)37(34,35)27-13-12-26(18(3)19(27)4)36-20(5)28(32)33/h8-13,15-16,20H,6-7,14H2,1-5H3,(H,32,33)
InChIKeyLXSLFGKGTOSBCI-UHFFFAOYSA-N
XLogP6.92
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.08
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[butyl-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
The IUPAC name of 2-[4-[butyl-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid (CID 54583998) is 2-[4-[butyl-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[butyl-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
The canonical SMILES for 2-[4-[butyl-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid is CCCCN(c1cc(-c2ccc(Cl)cc2)c(F)cc1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C.
What is the InChIKey of 2-[4-[butyl-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
The InChIKey is LXSLFGKGTOSBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFNO5S/c1-6-7-14-31(25-16-23(24(30)15-17(25)2)21-8-10-22(29)11-9-21)37(34,35)27-13-12-26(18(3)19(27)4)36-20(5)28(32)33/h8-13,15-16,20H,6-7,14H2,1-5H3,(H,32,33).
What are the key properties of 2-[4-[butyl-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
2-[4-[butyl-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid has a molecular weight of 548.08 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[butyl-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid is sourced from PubChem (CID 54583998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).