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Usnoflast

CAT: 0127-BUP17442-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP17442-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2455519-86-3
Synonyms
ZYIL-1 , ZYIL1
Purity
=98%
Smiles
N(C(NS(/C=C/[C@]1(C)N(C)CCC1)(=O)=O)=O)C2=C3C(=CC4=C2CCC4)CCC3

Chemical Information

Usnoflast

NLRP3 inflammasome inhibitor

CAS Number2455519-86-3
PubChem CID154648184
IUPAC Name1-[(E)-2-[(2R)-1,2-dimethylpyrrolidin-2-yl]ethenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
Molecular FormulaC21H29N3O3S
Molecular Weight403.5
XLogP3.6
Topological Polar Surface Area86.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity712
SMILES
C[C@@]1(CCCN1C)/C=C/S(=O)(=O)NC(=O)NC2=C3CCCC3=CC4=C2CCC4
InChI
InChI=1S/C21H29N3O3S/c1-21(10-5-12-24(21)2)11-13-28(26,27)23-20(25)22-19-17-8-3-6-15(17)14-16-7-4-9-18(16)19/h11,13-14H,3-10,12H2,1-2H3,(H2,22,23,25)/b13-11+/t21-/m1/s1
InChIKey
HAMGPBKPACGWND-ZOXUKVPXSA-N
Chemical Structure
2D Structure
2D structure of Usnoflast
CAS: 2455519-86-3
CID: 154648184
Formula: C21H29N3O3S
MW: 403.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight403.5
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass403.19296297
Monoisotopic Mass403.19296297
Topological Polar Surface Area86.9 Ų
Heavy Atom Count28
Formal Charge0
Complexity712
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T79864-01Usnoflast
CS-O-57590Usnoflast-d3

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