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RORγt inhibitor 4

CAT: 0931-T205045-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T205045-01Size:10 mg
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CAS Number
1426803-07-7
Target
ROR
Related Pathways
Metabolism
Bioactivity
RORγt inhibitor 4 (Compound 9a) is an orally active RORγt inhibitor capable of penetrating the central nervous system. It has been shown to improve experimental autoimmune encephalomyelitis.
Smiles
O=C(NC=1C=C(Cl)C(=C(Cl)C1)C=2C=CC=CC2OC(F)(F)F)CC3=CC=C(C=C3)S(=O)(=O)C
Molecular Formula
C22H16Cl2F3NO4S
Molecular Weight
518.333
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

RORgammat-IN-9a
CAS Number1426803-07-7
PubChem CID71285817
IUPAC NameN-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-methylsulfonylphenyl)acetamide
Molecular FormulaC22H16Cl2F3NO4S
Molecular Weight518.3
XLogP6
Topological Polar Surface Area80.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity757
SMILES
CS(=O)(=O)C1=CC=C(C=C1)CC(=O)NC2=CC(=C(C(=C2)Cl)C3=CC=CC=C3OC(F)(F)F)Cl
InChI
InChI=1S/C22H16Cl2F3NO4S/c1-33(30,31)15-8-6-13(7-9-15)10-20(29)28-14-11-17(23)21(18(24)12-14)16-4-2-3-5-19(16)32-22(25,26)27/h2-9,11-12H,10H2,1H3,(H,28,29)
InChIKey
AKJULTWNHWSAFM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of RORgammat-IN-9a
CAS: 1426803-07-7
CID: 71285817
Formula: C22H16Cl2F3NO4S
MW: 518.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.3
XLogP36
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass517.0129190
Monoisotopic Mass517.0129190
Topological Polar Surface Area80.9 Ų
Heavy Atom Count33
Formal Charge0
Complexity757
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

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