Nimesulide D5

CAT: 1299-RM-N131909-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-N131909-02Size:25 mg

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CAS Number

1330180-22-7

Synonyms

N- (4-nitro-2- (phenoxy-d5) phenyl) methanesulfonamide

Molecular Formula

C13H7D5N2O5S

Molecular Weight

313.34

Target Alternative Name

Nimesulide

Product Name Synonym

N- (4-nitro-2- (phenoxy-d5) phenyl) methanesulfonamide

Chemical Information

Nimesulide-d5

CAS Number	1330180-22-7
PubChem CID	71750951
IUPAC Name	N-[4-nitro-2-(2,3,4,5,6-pentadeuteriophenoxy)phenyl]methanesulfonamide
Molecular Formula	C13H12N2O5S
Molecular Weight	313.34
XLogP	2.6
Topological Polar Surface Area	110
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	21
Formal Charge	0
Complexity	450

SMILES

[2H]C1=C(C(=C(C(=C1[2H])[2H])OC2=C(C=CC(=C2)[N+](=O)[O-])NS(=O)(=O)C)[2H])[2H]

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/i2D,3D,4D,5D,6D

InChIKey

HYWYRSMBCFDLJT-VIQYUKPQSA-N

Chemical Structure

2D Structure

CAS: 1330180-22-7

CID: 71750951

Formula: C13H12N2O5S

MW: 313.34

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	313.34
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	313.07807639
Monoisotopic Mass	313.07807639
Topological Polar Surface Area	110 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	450
Isotope Atom Count	5
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
B1452-50	Nimesulide