Marvin  05071314562D          

 21 22  0  0  0  0            999 V2000
   11.6772   -9.9045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5245  -10.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5464  -11.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2786  -11.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9670  -11.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9670  -10.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2354   -9.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2135   -9.1338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4594   -8.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8361  -11.6415    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.4019  -10.2989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1163   -9.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9894  -11.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8143  -11.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450   -7.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0305   -7.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0305   -8.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7450   -9.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4594   -7.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8569  -12.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1115  -11.2472    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
 10  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 11  2  0  0  0  0
 18  9  1  0  0  0  0
  9 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
M  CHG  2  10   1  21  -1
M  END
> <ID>
CHEBI:73458

> <NAME>
NS-398

> <DEFINITION>
A C-nitro compound that is N-methylsulfonyl-4-nitroaniline bearing an additional cyclohexyloxy substituent at position 2.

> <STAR>
3

> <SYNONYM>
NS398; NS 398; N-(2-Cyclohexyloxy-4-nitrophenyl)methanesulfonamide

> <IUPAC_NAME>
N-[2-(cyclohexyloxy)-4-nitrophenyl]methanesulfonamide

> <FORMULA>
C13H18N2O5S

> <MASS>
314.35700

> <MONOISOTOPIC_MASS>
314.09364

> <CHARGE>
0

> <SMILES>
CS(=O)(=O)Nc1ccc(cc1OC1CCCCC1)[N+]([O-])=O

> <INCHI>
InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3

> <INCHIKEY>
KTDZCOWXCWUPEO-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
123653-11-2

> <REAXYS_REGISTRY_NUMBER>
6611485

> <CHEMIDPLUS>
123653-11-2

> <LINCS_ACCESSION>
LSM-6616

> <WIKIPEDIA_ACCESSION>
NS-398

> <PUBMED_CITATION>
22349912; 23132402; 23398724; 23456767; 23545701; 23597562

$$$$