4-[2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid

C44H36F6N2O9S2 — CID 159129697

IUPAC4-[2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2)cc1.O=C(O)c1ccc(CCc2cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C22H18F3NO5S.C22H18F3NO4S/c23-22(24,25)31-19-10-12-20(13-11-19)32(29,30)26-18-3-1-2-16(14-18)5-4-15-6-8-17(9-7-15)21(27)28;23-22(24,25)18-4-2-6-20(14-18)31(29,30)26-19-5-1-3-16(13-19)8-7-15-9-11-17(12-10-15)21(27)28/h1-3,6-14,26H,4-5H2,(H,27,28);1-6,9-14,26H,7-8H2,(H,27,28)
InChIKeyKGSNUYVVCJQFEM-UHFFFAOYSA-N
MW914.90 g/mol
LogP9.86
Rot. Bonds15

About 4-[2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid

4-[2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 159129697) has the molecular formula C44H36F6N2O9S2 and a molecular weight of 914.90 g/mol. Its IUPAC name is 4-[2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID159129697
Molecular FormulaC44H36F6N2O9S2
Molecular Weight914.90 g/mol
Exact Mass914.18
IUPAC Name4-[2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCc2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2)cc1.O=C(O)c1ccc(CCc2cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)cc1
InChIInChI=1S/C22H18F3NO5S.C22H18F3NO4S/c23-22(24,25)31-19-10-12-20(13-11-19)32(29,30)26-18-3-1-2-16(14-18)5-4-15-6-8-17(9-7-15)21(27)28;23-22(24,25)18-4-2-6-20(14-18)31(29,30)26-19-5-1-3-16(13-19)8-7-15-9-11-17(12-10-15)21(27)28/h1-3,6-14,26H,4-5H2,(H,27,28);1-6,9-14,26H,7-8H2,(H,27,28)
InChIKeyKGSNUYVVCJQFEM-UHFFFAOYSA-N
XLogP9.86
TPSA176.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.90
LogP ≤ 59.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoyl]amino]ethyl]benzoic acid
CID 174539218
4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 697781
3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 3458292
3-[2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid
CID 157114647
3-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]propanoate
CID 9235026
3-phenyl-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]propanamide
CID 1304359
4-[[3-(phenoxymethyl)phenyl]sulfamoyl]benzoic acid
CID 154858217
4-phenoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3478087
4-(phenylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 2105846
N-[4-(trifluoromethoxy)phenyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 24538040
N-(3-ethylphenyl)-4-(trifluoromethyl)benzenesulfonamide
CID 118346578
N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 38894275

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid (CID 159129697) is 4-[2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid is O=C(O)c1ccc(CCc2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2)cc1.O=C(O)c1ccc(CCc2cccc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c2)cc1.
What is the InChIKey of 4-[2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is KGSNUYVVCJQFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO5S.C22H18F3NO4S/c23-22(24,25)31-19-10-12-20(13-11-19)32(29,30)26-18-3-1-2-16(14-18)5-4-15-6-8-17(9-7-15)21(27)28;23-22(24,25)18-4-2-6-20(14-18)31(29,30)26-19-5-1-3-16(13-19)8-7-15-9-11-17(12-10-15)21(27)28/h1-3,6-14,26H,4-5H2,(H,27,28);1-6,9-14,26H,7-8H2,(H,27,28).
What are the key properties of 4-[2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid?
4-[2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 914.90 g/mol, XLogP of 9.86, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[3-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 159129697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).