Mrv0541 11071410482D          

 20 21  0  0  0  0            999 V2000
   13.0411   -5.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   -6.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3250   -7.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6130   -6.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6130   -5.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3250   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8982   -5.5016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1842   -5.9145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693   -5.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7573   -5.9158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426   -5.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420   -4.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562   -4.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4709   -4.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7555   -7.1514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3108   -4.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4858   -4.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4702   -6.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1844   -7.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4707   -5.9143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  1  0  0  0  0
  1  2  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2 15  1  0  0  0  0
 17  7  2  0  0  0  0
  7 16  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <ID>
CHEBI:83458

> <NAME>
N(4)-acetylsulfadiazine

> <DEFINITION>
A  sulfonamide that is benzenesulfonamide substituted by an acetylamino group at position 4 and a pyrimidin-2-yl group at the nitrogen atom. It is a metabolite of the drug sulfadiazine.

> <STAR>
3

> <SYNONYM>
N(4)-Acetylsulfadiazine; 4-acetylamino-N-pyrimidin-2-yl-benzenesulfonamide

> <IUPAC_NAME>
N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide

> <FORMULA>
C12H12N4O3S

> <MASS>
292.31400

> <MONOISOTOPIC_MASS>
292.06301

> <CHARGE>
0

> <SMILES>
CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1

> <INCHI>
InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)

> <INCHIKEY>
NJIZUWGMNCUKGU-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
127-74-2

> <REAXYS_REGISTRY_NUMBER>
286028

> <CHEMIDPLUS>
127-74-2

$$$$