2-[4-[butyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid

C26H26F3NO5S — CID 18448307

IUPAC2-[4-[butyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid
SMILESCCCCN(c1cccc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)c1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C26H26F3NO5S/c1-3-4-14-30(36(33,34)23-12-13-24(18(2)15-23)35-17-25(31)32)22-7-5-6-20(16-22)19-8-10-21(11-9-19)26(27,28)29/h5-13,15-16H,3-4,14,17H2,1-2H3,(H,31,32)
InChIKeyIBRDZTWPODVPSV-UHFFFAOYSA-N
MW521.56 g/mol
LogP6.14
Rot. Bonds10

About 2-[4-[butyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid

2-[4-[butyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid (PubChem CID 18448307) has the molecular formula C26H26F3NO5S and a molecular weight of 521.56 g/mol. Its IUPAC name is 2-[4-[butyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[butyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid
PubChem CID18448307
Molecular FormulaC26H26F3NO5S
Molecular Weight521.56 g/mol
Exact Mass521.15
IUPAC Name2-[4-[butyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid
SMILESCCCCN(c1cccc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)c1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C26H26F3NO5S/c1-3-4-14-30(36(33,34)23-12-13-24(18(2)15-23)35-17-25(31)32)22-7-5-6-20(16-22)19-8-10-21(11-9-19)26(27,28)29/h5-13,15-16H,3-4,14,17H2,1-2H3,(H,31,32)
InChIKeyIBRDZTWPODVPSV-UHFFFAOYSA-N
XLogP6.14
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[butyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[butyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid (CID 18448307) is 2-[4-[butyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[butyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[butyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid is CCCCN(c1cccc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)c1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[butyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid?
The InChIKey is IBRDZTWPODVPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO5S/c1-3-4-14-30(36(33,34)23-12-13-24(18(2)15-23)35-17-25(31)32)22-7-5-6-20(16-22)19-8-10-21(11-9-19)26(27,28)29/h5-13,15-16H,3-4,14,17H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[butyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid?
2-[4-[butyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid has a molecular weight of 521.56 g/mol, XLogP of 6.14, 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-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 18448307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).