NLRP3-IN-17

CAT: 0607-BA6124-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0607-BA6124-1Size:1 mg

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

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CAS Number

2254432-75-0

Form

A solid

Molecular Formula

C21H22N4O2S

Molecular Weight

394.49

Shipping Conditions

Blue ice

Storage Conditions

Tightly sealed and desiccated at 4°C.

Chemical Information

Nlrp3-IN-17

CAS Number	2254432-75-0
PubChem CID	142490237
IUPAC Name	1-[N-cyano-S-(4-methylphenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
Molecular Formula	C21H22N4O2S
Molecular Weight	394.5
XLogP	5.5
Topological Polar Surface Area	103
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	28
Formal Charge	0
Complexity	738

SMILES

CC1=CC=C(C=C1)S(=NC#N)(=O)NC(=O)NC2=C3CCCC3=CC4=C2CCC4

InChI

InChI=1S/C21H22N4O2S/c1-14-8-10-17(11-9-14)28(27,23-13-22)25-21(26)24-20-18-6-2-4-15(18)12-16-5-3-7-19(16)20/h8-12H,2-7H2,1H3,(H2,23,24,25,26,27)

InChIKey

SOZVZFKPLUXVMT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2254432-75-0

CID: 142490237

Formula: C21H22N4O2S

MW: 394.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	394.5
XLogP3	5.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	394.14634713
Monoisotopic Mass	394.14634713
Topological Polar Surface Area	103 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	738
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

Catalog	Name
HY-153261-01	NLRP3-IN-17
QY-E06005	Human NLRP3 Inflammasome (NLRP3)
MBS8534011-01	NLRP3
HY-172788	NLRP3-IN-78