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N-Acetylsulfathiazole

CAT: 0926-AAA12776-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-AAA12776-01Size:10 mg
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CAS Number
127-76-4
MDL Number
MFCD00248974
Smiles
CC (=O) NC1=CC=C (C=C1) S (=O) (=O) NC2=NC=CS2
Molecular Formula
C11H11N3O3S2
Molecular Weight
297.4 g/mol
Controlled
No

Chemical Information

Acetylsulfathiazole

N(4)-acetylsulfathiazole is a sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a 1,3-thiazol-2-yl group at the nitrogen atom. It is a metabolite of sulfathiazole. It has a role as a marine xenobiotic metabolite. It is a member of acetamides, a sulfonamide and a member of 1,3-thiazoles.

CAS Number127-76-4
PubChem CID67183
IUPAC NameN-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
Molecular FormulaC11H11N3O3S2
Molecular Weight297.4
XLogP-0.1
Topological Polar Surface Area125
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count19
Formal Charge0
Complexity413
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=NC=CS2
InChI
InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)
InChIKey
KXNXWINFSDKMHD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Acetylsulfathiazole
CAS: 127-76-4
CID: 67183
Formula: C11H11N3O3S2
MW: 297.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight297.4
XLogP3-0.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass297.02418357
Monoisotopic Mass297.02418357
Topological Polar Surface Area125 Ų
Heavy Atom Count19
Formal Charge0
Complexity413
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

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TRC-A187975-1MGN-Acetylsulfathiazole
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OR22662N, N, N, N, N, N-hexaethylphosphinetricarboxamide
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