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Acetylsulfamethoxazole-d4

CAT: 0931-TMIJ-0297-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TMIJ-0297-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1215530-54-3
Target
Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
Acetylsulfamethoxazole-d4 is a deuterated compound of Acetylsulfamethoxazole. Acetylsulfamethoxazole has a CAS number of 21312-10-7. N-acetyl Sulfamethoxazole is a metabolite of sulfamethoxazole, an antibiotic with antiviral activity, that can be detected in urine.
Smiles
O=S(NC1=NOC(=C1)C)(C1=C([2H])C([2H])=C(C([2H])=C1[2H])NC(=O)C)=O
Molecular Formula
C12H9D4N3O4S
Molecular Weight
299.34
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-Acetyl Sulfamethoxazole-d4 (major)
CAS Number1215530-54-3
PubChem CID46780053
IUPAC NameN-[2,3,5,6-tetradeuterio-4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide
Molecular FormulaC12H13N3O4S
Molecular Weight299.34
XLogP0.7
Topological Polar Surface Area110
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity440
SMILES
[2H]C1=C(C(=C(C(=C1NC(=O)C)[2H])[2H])S(=O)(=O)NC2=NOC(=C2)C)[2H]
InChI
InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)/i3D,4D,5D,6D
InChIKey
GXPIUNZCALHVBA-LNFUJOGGSA-N
Chemical Structure
2D Structure
2D structure of N-Acetyl Sulfamethoxazole-d4 (major)
CAS: 1215530-54-3
CID: 46780053
Formula: C12H13N3O4S
MW: 299.34
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight299.34
XLogP30.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass299.08778406
Monoisotopic Mass299.08778406
Topological Polar Surface Area110 Ų
Heavy Atom Count20
Formal Charge0
Complexity440
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
HY-W013266S-01N4-Acetylsulfamethoxazole-d4
TRC-A188977-75MGN1-Acetylsulfamethoxazole-D4
BUP17517-01N4-Acetylsulfamethoxazole
TRC-A188975-50MGN1-Acetylsulfamethoxazole
HY-W748688N4-Acetylsulfamethoxazole-13C6
HY-W013266RN4-Acetylsulfamethoxazole (Standard)
CS-T-93301Sonidegib-d4 (Morphonyl-d4)
CS-O-62346Paliperidone-d4 (Piperidin-d4)
CS-T-84109Pioglitazone-d4 (ethyl-d4)
CS-O-06425Atovaquone-d4 (Naphthalene-d4)

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