2-[4-[butyl-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate

C27H27F3NO5S- — CID 18448377

IUPAC2-[4-[butyl-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate
SMILESCCCCN(c1cccc(-c2ccc(C(F)(F)F)cc2)c1C)S(=O)(=O)c1ccc(OCC(=O)[O-])c(C)c1
InChIInChI=1S/C27H28F3NO5S/c1-4-5-15-31(37(34,35)22-13-14-25(18(2)16-22)36-17-26(32)33)24-8-6-7-23(19(24)3)20-9-11-21(12-10-20)27(28,29)30/h6-14,16H,4-5,15,17H2,1-3H3,(H,32,33)/p-1
InChIKeyDJPKXZIMROQBTG-UHFFFAOYSA-M
MW534.58 g/mol
LogP5.11
Rot. Bonds10

About 2-[4-[butyl-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate

2-[4-[butyl-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate (PubChem CID 18448377) has the molecular formula C27H27F3NO5S- and a molecular weight of 534.58 g/mol. Its IUPAC name is 2-[4-[butyl-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Name2-[4-[butyl-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate
PubChem CID18448377
Molecular FormulaC27H27F3NO5S-
Molecular Weight534.58 g/mol
Exact Mass534.16
IUPAC Name2-[4-[butyl-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate
SMILESCCCCN(c1cccc(-c2ccc(C(F)(F)F)cc2)c1C)S(=O)(=O)c1ccc(OCC(=O)[O-])c(C)c1
InChIInChI=1S/C27H28F3NO5S/c1-4-5-15-31(37(34,35)22-13-14-25(18(2)16-22)36-17-26(32)33)24-8-6-7-23(19(24)3)20-9-11-21(12-10-20)27(28,29)30/h6-14,16H,4-5,15,17H2,1-3H3,(H,32,33)/p-1
InChIKeyDJPKXZIMROQBTG-UHFFFAOYSA-M
XLogP5.11
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[butyl-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate with MolForge

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Related Compounds

2-[4-[[N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetate
CID 18448376
2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]acetic acid
CID 54580964
ethyl 2-[4-[2-cyclopropylethyl-[3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate
CID 58622892
2-[4-[butyl-[3-(4-chlorophenyl)-2-methylphenyl]sulfamoyl]-2-fluoro-3-methoxyphenoxy]propanoic acid
CID 54585897
2-[4-[2-[4-(carboxylatomethoxy)-3-methylphenyl]propan-2-yl]-2-methylphenoxy]acetate
CID 4228987
2-[4-[[3-ethyl-4,7-dimethyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid
CID 143321681
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 4527529
2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 142816017
sodium 2-[2-[4-(dimethylsulfamoyl)phenyl]sulfanyl-4-(trifluoromethyl)phenoxy]acetate
CID 141109110
2-[4-[3-(diethylaminomethyl)-5-[4-(trifluoromethyl)phenyl]indol-1-yl]sulfonyl-2-methylphenoxy]acetic acid
CID 58901940
2-[4-[butyl-[5-(4-chlorophenyl)-4-fluoro-2-methylphenyl]sulfamoyl]-2,3-dimethylphenoxy]propanoic acid
CID 54583998
2-[4-[[2-methoxyethyl-[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]methyl]-2-methylphenoxy]acetate
CID 18448363

Frequently Asked Questions

What is the IUPAC name of 2-[4-[butyl-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate?
The IUPAC name of 2-[4-[butyl-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate (CID 18448377) is 2-[4-[butyl-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate.
What is the SMILES notation for 2-[4-[butyl-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate?
The canonical SMILES for 2-[4-[butyl-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate is CCCCN(c1cccc(-c2ccc(C(F)(F)F)cc2)c1C)S(=O)(=O)c1ccc(OCC(=O)[O-])c(C)c1.
What is the InChIKey of 2-[4-[butyl-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate?
The InChIKey is DJPKXZIMROQBTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28F3NO5S/c1-4-5-15-31(37(34,35)22-13-14-25(18(2)16-22)36-17-26(32)33)24-8-6-7-23(19(24)3)20-9-11-21(12-10-20)27(28,29)30/h6-14,16H,4-5,15,17H2,1-3H3,(H,32,33)/p-1.
What are the key properties of 2-[4-[butyl-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate?
2-[4-[butyl-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate has a molecular weight of 534.58 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[butyl-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 18448377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).