ROR? inverse agonist 1

CAT: 0127-BUP06335-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP06335-01Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

529500-72-9

Purity

=95%

Smiles

N(S(=O)(=O)C1=CC=C(C)C=C1)(CC(NCC=2C=CN=CC2)=O)C3=CC(C(F)(F)F)=CC=C3

Chemical Information

2-((4-Methyl-N-(3-(trifluoromethyl)phenyl)phenyl)sulfonamido)-N-(pyridin-4-ylmethyl)acetamide

CAS Number	529500-72-9
PubChem CID	4303549
IUPAC Name	2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-4-ylmethyl)acetamide
Molecular Formula	C22H20F3N3O3S
Molecular Weight	463.5
XLogP	3.6
Topological Polar Surface Area	87.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	32
Formal Charge	0
Complexity	712

SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NCC2=CC=NC=C2)C3=CC=CC(=C3)C(F)(F)F

InChI

InChI=1S/C22H20F3N3O3S/c1-16-5-7-20(8-6-16)32(30,31)28(19-4-2-3-18(13-19)22(23,24)25)15-21(29)27-14-17-9-11-26-12-10-17/h2-13H,14-15H2,1H3,(H,27,29)

InChIKey

BELQBTOQMMQYFF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 529500-72-9

CID: 4303549

Formula: C22H20F3N3O3S

MW: 463.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	463.5
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	463.11774717
Monoisotopic Mass	463.11774717
Topological Polar Surface Area	87.8 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	712
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes