2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid

C39H31F9N2O10S2 — CID 160541132

IUPAC2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)NCC(F)(F)F)cc1.O=C(O)COc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C22H18F3NO5S.C17H13F6NO5S/c23-22(24,25)17-8-11-20(31-14-21(27)28)19(12-17)16-6-9-18(10-7-16)32(29,30)26-13-15-4-2-1-3-5-15;18-16(19,20)9-24-30(27,28)12-4-1-10(2-5-12)13-7-11(17(21,22)23)3-6-14(13)29-8-15(25)26/h1-12,26H,13-14H2,(H,27,28);1-7,24H,8-9H2,(H,25,26)
InChIKeyQWUMDZSNCWCHME-UHFFFAOYSA-N
MW922.80 g/mol
LogP7.99
Rot. Bonds15

About 2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 160541132) has the molecular formula C39H31F9N2O10S2 and a molecular weight of 922.80 g/mol. Its IUPAC name is 2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID160541132
Molecular FormulaC39H31F9N2O10S2
Molecular Weight922.80 g/mol
Exact Mass922.13
IUPAC Name2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)NCC(F)(F)F)cc1.O=C(O)COc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChIInChI=1S/C22H18F3NO5S.C17H13F6NO5S/c23-22(24,25)17-8-11-20(31-14-21(27)28)19(12-17)16-6-9-18(10-7-16)32(29,30)26-13-15-4-2-1-3-5-15;18-16(19,20)9-24-30(27,28)12-4-1-10(2-5-12)13-7-11(17(21,22)23)3-6-14(13)29-8-15(25)26/h1-12,26H,13-14H2,(H,27,28);1-7,24H,8-9H2,(H,25,26)
InChIKeyQWUMDZSNCWCHME-UHFFFAOYSA-N
XLogP7.99
TPSA185.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.80
LogP ≤ 57.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(benzylsulfamoyl)-2-chlorophenoxy]acetic acid
CID 7342391
2-[4-(benzylsulfamoyl)-2-methylphenoxy]acetic acid
CID 2228874
2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
CID 46899250
4-phenyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 3734615
2-[4-[[(2-methylphenyl)sulfonylamino]methyl]-2-phenylphenoxy]acetic acid
CID 67529105
2-[4-(benzenesulfonamidomethyl)phenoxy]acetic acid
CID 23470953
2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 53359023
2-[2-(4-ethylsulfonyl-2-fluorophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333663
2-[2-(2-chloro-5-sulfamoylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 11315819
2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 54587655
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-phenylbenzenesulfonamide
CID 3778780
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2096209

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid (CID 160541132) is 2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid is O=C(O)COc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)NCC(F)(F)F)cc1.O=C(O)COc1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)NCc2ccccc2)cc1.
What is the InChIKey of 2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is QWUMDZSNCWCHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO5S.C17H13F6NO5S/c23-22(24,25)17-8-11-20(31-14-21(27)28)19(12-17)16-6-9-18(10-7-16)32(29,30)26-13-15-4-2-1-3-5-15;18-16(19,20)9-24-30(27,28)12-4-1-10(2-5-12)13-7-11(17(21,22)23)3-6-14(13)29-8-15(25)26/h1-12,26H,13-14H2,(H,27,28);1-7,24H,8-9H2,(H,25,26).
What are the key properties of 2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 922.80 g/mol, XLogP of 7.99, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(benzylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid;2-[2-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 160541132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).