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Emlenoflast sodium (MCC7840 sodium)

CAT: 0013-GTR19178128-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19178128-01Size:100 mg
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Description
MCC7840 sodium, a sulfonylurea, is a potent and selective inhibitor of NLRP3 inflammasome, with an IC50 of < 100 nM. MCC7840 sodium can be used for the research of inflammatory diseases.
CAS Number
2380032-29-9
Purity
>98%
Smiles
N (C1C2CCCC=2C=C2CCCC=12) C (=O) NS (C1C=CN (C (C) C) N=1) (=O) =O.[NaH]
Molecular Formula
C19H25N4NAO3S
Molecular Weight
412.48
Notes
For research use only.

Chemical Information

MCC7840 sodium
CAS Number2380032-29-9
PubChem CID155971211
IUPAC Namesodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-(1-propan-2-ylpyrazol-3-yl)sulfonylazanide
Molecular FormulaC19H23N4NaO3S
Molecular Weight410.5
Topological Polar Surface Area90.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count28
Formal Charge0
Complexity649
SMILES
CC(C)N1C=CC(=N1)S(=O)(=O)[N-]C(=O)NC2=C3CCCC3=CC4=C2CCC4.[Na+]
InChI
InChI=1S/C19H24N4O3S.Na/c1-12(2)23-10-9-17(21-23)27(25,26)22-19(24)20-18-15-7-3-5-13(15)11-14-6-4-8-16(14)18;/h9-12H,3-8H2,1-2H3,(H2,20,22,24);/q;+1/p-1
InChIKey
RKEFKQUKINZXDR-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of MCC7840 sodium
CAS: 2380032-29-9
CID: 155971211
Formula: C19H23N4NaO3S
MW: 410.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass410.13885606
Monoisotopic Mass410.13885606
Topological Polar Surface Area90.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity649
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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