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XY101

CAT: 0931-T13362-06Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T13362-06Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2349368-16-5
Target
ROR
Related Pathways
Metabolism
Purity
0.9983
Bioactivity
XY101 is a selective, metabolically stable and orally available agonist of RORγ inverse (IC50 of 30 nM and a Kd of 380 nM) .
Smiles
CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(cc2)-c2ccc(cc2F)C(O)(C(F)(F)F)C(F)(F)F)cc1
Molecular Formula
C25H20F7NO4S
Molecular Weight
563.48
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-(4-ethylsulfonylphenyl)-N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]acetamide
CAS Number2349368-16-5
PubChem CID138105957
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]acetamide
Molecular FormulaC25H20F7NO4S
Molecular Weight563.5
XLogP5.2
Topological Polar Surface Area91.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Heavy Atom Count38
Formal Charge0
Complexity888
SMILES
CCS(=O)(=O)C1=CC=C(C=C1)CC(=O)NC2=CC=C(C=C2)C3=C(C=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O)F
InChI
InChI=1S/C25H20F7NO4S/c1-2-38(36,37)19-10-3-15(4-11-19)13-22(34)33-18-8-5-16(6-9-18)20-12-7-17(14-21(20)26)23(35,24(27,28)29)25(30,31)32/h3-12,14,35H,2,13H2,1H3,(H,33,34)
InChIKey
AUIAOCHKUNGZHV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-ethylsulfonylphenyl)-N-[4-[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]acetamide
CAS: 2349368-16-5
CID: 138105957
Formula: C25H20F7NO4S
MW: 563.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight563.5
XLogP35.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count7
Exact Mass563.10012643
Monoisotopic Mass563.10012643
Topological Polar Surface Area91.9 Ų
Heavy Atom Count38
Formal Charge0
Complexity888
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
BA8323-5XY101
A18437-100XY101 100mg
A18437-1XY101 1mg
A18437-500XY101 500mg
A18437-10XY101 10mg
A18437-50XY101 50mg
A18437-25XY101 25mg
A18437-5XY101 5mg
A18437-10mM-DXY101 10mM * 1mL in DMSO

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