
 SMR000201550

 57 59  0  0  0  0  0  0  0  0999 V2000
    8.4622    2.1662    3.2226 C   0  0  0  0  0
    9.3200    1.3505    2.3018 C   0  0  0  0  0
   10.5309    0.8222    2.7575 C   0  0  0  0  0
   11.3142    0.0112    1.9280 C   0  0  0  0  0
   10.8990   -0.2976    0.6299 C   0  0  0  0  0
    9.6901    0.2453    0.1735 C   0  0  0  0  0
    8.9045    1.0558    1.0012 C   0  0  0  0  0
   11.7952   -1.3559   -0.5040 S   0  0  0  0  0
   13.1938   -1.9679    0.5092 C   0  0  0  0  0
   14.0879   -2.9175   -0.2903 C   0  0  0  0  0
   13.4806   -4.2062   -0.5659 N   0  0  0  0  0
   13.4928   -5.2231    0.3660 C   0  0  0  0  0
   13.9436   -5.0970    1.4974 O   0  0  0  0  0
   12.8899   -6.5139   -0.0632 C   0  0  0  0  0
   12.8906   -6.9091   -1.4025 C   0  0  0  0  0
   12.2585   -8.1036   -1.7920 C   0  0  0  0  0
   11.6647   -8.9469   -0.8320 C   0  0  0  0  0
   11.7299   -8.5597    0.5190 C   0  0  0  0  0
   12.3287   -7.3547    0.8994 C   0  0  0  0  0
   10.9946  -10.2528   -1.1584 C   0  0  0  0  0
   12.2327   -8.4555   -3.5511 S   0  0  0  0  0
   13.3367   -7.7435   -4.1615 O   0  0  0  0  0
   12.0824   -9.8810   -3.7394 O   0  0  0  0  0
   10.7716   -7.7403   -4.0345 N   0  0  0  0  0
   10.6288   -6.3315   -3.8740 C   0  0  0  0  0
    9.9706   -5.8157   -2.7577 C   0  0  0  0  0
    9.9161   -4.4353   -2.5630 C   0  0  0  0  0
   10.4956   -3.5728   -3.4952 C   0  0  0  0  0
   11.1375   -4.0817   -4.6298 C   0  0  0  0  0
   11.2260   -5.4701   -4.7957 C   0  0  0  0  0
   11.7648   -3.1581   -5.6323 C   0  0  0  0  0
    9.0715    2.8856    3.7796 H   0  0  0  0  0
    7.9490    1.5088    3.9318 H   0  0  0  0  0
    7.7079    2.7336    2.6680 H   0  0  0  0  0
   10.8732    1.0317    3.7690 H   0  0  0  0  0
   12.2435   -0.3694    2.3371 H   0  0  0  0  0
    9.3384    0.0351   -0.8345 H   0  0  0  0  0
    7.9639    1.4482    0.6210 H   0  0  0  0  0
   12.8017   -2.4712    1.3987 H   0  0  0  0  0
   13.7948   -1.1071    0.8185 H   0  0  0  0  0
   15.0077   -3.0965    0.2784 H   0  0  0  0  0
   14.3780   -2.4801   -1.2518 H   0  0  0  0  0
   12.8961   -4.2812   -1.3903 H   0  0  0  0  0
   13.3727   -6.2875   -2.1537 H   0  0  0  0  0
   11.3054   -9.1963    1.2952 H   0  0  0  0  0
   12.3528   -7.0743    1.9514 H   0  0  0  0  0
   10.4212  -10.6298   -0.3039 H   0  0  0  0  0
   11.7422  -11.0109   -1.4115 H   0  0  0  0  0
   10.2787  -10.1348   -1.9768 H   0  0  0  0  0
    9.9694   -8.3177   -3.7892 H   0  0  0  0  0
    9.5191   -6.4730   -2.0205 H   0  0  0  0  0
    9.4234   -4.0260   -1.6836 H   0  0  0  0  0
   10.4383   -2.4977   -3.3328 H   0  0  0  0  0
   11.7527   -5.8823   -5.6546 H   0  0  0  0  0
   11.6384   -3.5485   -6.6478 H   0  0  0  0  0
   12.8324   -3.0428   -5.4234 H   0  0  0  0  0
   11.2923   -2.1702   -5.6061 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 46  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
M  END

>  <Chemical Name>
SMR000201550

>  <PubChem CID>
2981744

>  <Formula>
C24H26N2O3S2

>  <Molecular Weight>
454.603000

>  <IUPAC Name>
4-methyl-3-[(3-methylphenyl)sulfamoyl]-N-[2-(4-methylphenyl)sulfanylethyl]benzamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)SCCNC(=O)C2=CC(=C(C=C2)C)S(=O)(=O)NC3=CC=CC(=C3)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)SCCNC(=O)C2=CC(=C(C=C2)C)S(=O)(=O)NC3=CC=CC(=C3)C

>  <InChI Std. ID>
InChI=1S/C24H26N2O3S2/c1-17-7-11-22(12-8-17)30-14-13-25-24(27)20-10-9-19(3)23(16-20)31(28,29)26-21-6-4-5-18(2)15-21/h4-12,15-16,26H,13-14H2,1-3H3,(H,25,27)

>  <InChI Key>
ADGNKYCYINZIDG-UHFFFAOYSA-N

