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Sivelestat sodium

CAT: 0013-GTR19154979-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19154979-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
A potent, specific and competitive inhibitor of human neutrophil elastase with IC50 of 44 nM.
CAS Number
150374-95-1
Field of Research
Pharmacology & Drug Discovery
Purity
>98%
Smiles
[Na+].O=C (CNC (C1=CC=CC=C1NS (C1C=CC (OC (C (C) (C) C) =O) =CC=1) (=O) =O) =O) [O-]
Molecular Formula
C20H21N2NaO7S
Molecular Weight
456.4447
Notes
For research use only.

Chemical Information

sivelestat sodium anhydrous
CAS Number150374-95-1
PubChem CID23664980
IUPAC Namesodium 2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetate
Molecular FormulaC20H21N2NaO7S
Molecular Weight456.4
Topological Polar Surface Area150
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count31
Formal Charge0
Complexity738
SMILES
CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NCC(=O)[O-].[Na+]
InChI
InChI=1S/C20H22N2O7S.Na/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24;/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24);/q;+1/p-1
InChIKey
ZAIFANJZUGNYCK-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of sivelestat sodium anhydrous
CAS: 150374-95-1
CID: 23664980
Formula: C20H21N2NaO7S
MW: 456.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass456.09671647
Monoisotopic Mass456.09671647
Topological Polar Surface Area150 Ų
Heavy Atom Count31
Formal Charge0
Complexity738
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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