2-[4-[butyl-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid

C29H32F3NO6S — CID 54586873

IUPAC2-[4-[butyl-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
SMILESCCCCN(c1cccc(-c2ccc(OC(F)(F)F)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIInChI=1S/C29H32F3NO6S/c1-6-7-17-33(40(36,37)27-16-15-26(18(2)19(27)3)38-21(5)28(34)35)25-10-8-9-24(20(25)4)22-11-13-23(14-12-22)39-29(30,31)32/h8-16,21H,6-7,17H2,1-5H3,(H,34,35)
InChIKeyJYCKBJRDVRAJCY-UHFFFAOYSA-N
MW579.64 g/mol
LogP7.02
Rot. Bonds11

About 2-[4-[butyl-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid

2-[4-[butyl-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid (PubChem CID 54586873) has the molecular formula C29H32F3NO6S and a molecular weight of 579.64 g/mol. Its IUPAC name is 2-[4-[butyl-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[butyl-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
PubChem CID54586873
Molecular FormulaC29H32F3NO6S
Molecular Weight579.64 g/mol
Exact Mass579.19
IUPAC Name2-[4-[butyl-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
SMILESCCCCN(c1cccc(-c2ccc(OC(F)(F)F)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIInChI=1S/C29H32F3NO6S/c1-6-7-17-33(40(36,37)27-16-15-26(18(2)19(27)3)38-21(5)28(34)35)25-10-8-9-24(20(25)4)22-11-13-23(14-12-22)39-29(30,31)32/h8-16,21H,6-7,17H2,1-5H3,(H,34,35)
InChIKeyJYCKBJRDVRAJCY-UHFFFAOYSA-N
XLogP7.02
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.64
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[butyl-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
The IUPAC name of 2-[4-[butyl-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid (CID 54586873) is 2-[4-[butyl-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[butyl-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
The canonical SMILES for 2-[4-[butyl-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid is CCCCN(c1cccc(-c2ccc(OC(F)(F)F)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C.
What is the InChIKey of 2-[4-[butyl-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
The InChIKey is JYCKBJRDVRAJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO6S/c1-6-7-17-33(40(36,37)27-16-15-26(18(2)19(27)3)38-21(5)28(34)35)25-10-8-9-24(20(25)4)22-11-13-23(14-12-22)39-29(30,31)32/h8-16,21H,6-7,17H2,1-5H3,(H,34,35).
What are the key properties of 2-[4-[butyl-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid?
2-[4-[butyl-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid has a molecular weight of 579.64 g/mol, XLogP of 7.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[butyl-[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid is sourced from PubChem (CID 54586873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).