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Nimesulide

CAT: 0926-FN26223-05Size: 0.5 KgDry Ice: NoHazardous: No
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CAT#:0926-FN26223-05Size:0.5 Kg
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CAS Number
51803-78-2
Synonyms
N- (4-Nitro-2-phenoxyphenyl) methanesulfonamide;4-Nitro-2-phenoxymethane-sulfonamide;4'-Nitro-2'-phenoxymethanesulfonanilide
MDL Number
MFCD00079470
Smiles
CS (=O) (=O) NC1=C (C=C (C=C1) [N+] (=O) [O-]) OC2=CC=CC=C2
Molecular Formula
C13H12N2O5S
Molecular Weight
308.31 g/mol
Controlled
No

Chemical Information

Nimesulide

Nimesulide is an aromatic ether having phenyl and 2-methylsulfonamido-5-nitrophenyl as the two aryl groups. It has a role as a non-steroidal anti-inflammatory drug and a cyclooxygenase 2 inhibitor. It is a sulfonamide, an aromatic ether and a C-nitro compound. It is functionally related to a nitrobenzene.

CAS Number51803-78-2
PubChem CID4495
IUPAC NameN-(4-nitro-2-phenoxyphenyl)methanesulfonamide
Molecular FormulaC13H12N2O5S
Molecular Weight308.31
XLogP2.6
Topological Polar Surface Area110
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count21
Formal Charge0
Complexity450
SMILES
CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2
InChI
InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
InChIKey
HYWYRSMBCFDLJT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Nimesulide
CAS: 51803-78-2
CID: 4495
Formula: C13H12N2O5S
MW: 308.31
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight308.31
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass308.04669266
Monoisotopic Mass308.04669266
Topological Polar Surface Area110 Ų
Heavy Atom Count21
Formal Charge0
Complexity450
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T1133-01Nimesulide

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