
 SMR000078971

 56 58  0  0  0  0  0  0  0  0999 V2000
    3.0589    2.3551   -3.3619 C   0  0  0  0  0
    3.0920    1.2364   -2.3356 C   0  0  0  0  0
    4.4483    0.9729   -1.9428 O   0  0  0  0  0
    4.6489    1.2993   -0.6242 C   0  0  0  0  0
    4.8389    2.6391   -0.2773 C   0  0  0  0  0
    5.0347    2.9890    1.0579 C   0  0  0  0  0
    5.0484    2.0011    2.0417 C   0  0  0  0  0
    4.8869    0.6580    1.6922 C   0  0  0  0  0
    4.7143    0.2949    0.3538 C   0  0  0  0  0
    4.5504   -1.0867   -0.0292 N   0  0  0  0  0
    5.7391   -1.9629    0.1296 C   0  0  0  0  0
    5.8908   -2.7321    1.4359 C   0  0  0  0  0
    6.2305   -2.1240    2.4573 O   0  0  0  0  0
    5.6780   -4.1019    1.4642 N   0  0  0  0  0
    5.8523   -4.8192    2.7336 C   0  0  0  0  0
    4.6777   -5.7680    2.9891 C   0  0  0  0  0
    4.5130   -6.6778    1.8874 O   0  0  0  0  0
    4.2270   -5.9472    0.6877 C   0  0  0  0  0
    5.3715   -4.9877    0.3367 C   0  0  0  0  0
    2.9938   -1.7041    0.2426 S   0  0  0  0  0
    3.0153   -2.5009    1.4496 O   0  0  0  0  0
    2.0038   -0.6633    0.0508 O   0  0  0  0  0
    2.7213   -2.8436   -1.1019 C   0  0  0  0  0
    1.7627   -3.8466   -0.9217 C   0  0  0  0  0
    1.5714   -4.8087   -1.9142 C   0  0  0  0  0
    2.3408   -4.7754   -3.0808 C   0  0  0  0  0
    3.2649   -3.7422   -3.2737 C   0  0  0  0  0
    3.4512   -2.7665   -2.2898 C   0  0  0  0  0
    2.1454   -6.0373   -4.3212 S   0  0  0  0  0
    3.1671   -7.3289   -3.5628 C   0  0  0  0  0
    2.0455    2.4923   -3.7500 H   0  0  0  0  0
    3.7334    2.1385   -4.1962 H   0  0  0  0  0
    3.3877    3.3006   -2.9201 H   0  0  0  0  0
    2.7073    0.3191   -2.7942 H   0  0  0  0  0
    2.4356    1.4810   -1.4909 H   0  0  0  0  0
    4.8331    3.4105   -1.0407 H   0  0  0  0  0
    5.1700    4.0323    1.3323 H   0  0  0  0  0
    5.1875    2.2736    3.0851 H   0  0  0  0  0
    4.8913   -0.0914    2.4785 H   0  0  0  0  0
    6.6449   -1.3425    0.0520 H   0  0  0  0  0
    5.8234   -2.6140   -0.7395 H   0  0  0  0  0
    5.9656   -4.1339    3.5783 H   0  0  0  0  0
    6.7804   -5.3957    2.6373 H   0  0  0  0  0
    4.8635   -6.3640    3.8882 H   0  0  0  0  0
    3.7442   -5.2119    3.1389 H   0  0  0  0  0
    4.0818   -6.6693   -0.1217 H   0  0  0  0  0
    3.2867   -5.4066    0.8293 H   0  0  0  0  0
    6.2855   -5.5616    0.1411 H   0  0  0  0  0
    5.1242   -4.4396   -0.5684 H   0  0  0  0  0
    1.1688   -3.8854   -0.0101 H   0  0  0  0  0
    0.8240   -5.5856   -1.7665 H   0  0  0  0  0
    3.8481   -3.6928   -4.1914 H   0  0  0  0  0
    4.1663   -1.9658   -2.4629 H   0  0  0  0  0
    3.1526   -8.2194   -4.1970 H   0  0  0  0  0
    2.7824   -7.5991   -2.5752 H   0  0  0  0  0
    4.2018   -6.9870   -3.4653 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
 10 20  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
SMR000078971

>  <PubChem CID>
2964580

>  <Formula>
C21H26N2O5S2

>  <Molecular Weight>
450.568000

>  <IUPAC Name>
N-(2-ethoxyphenyl)-4-methylsulfanyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC1=CC=CC=C1N(CC(=O)N2CCOCC2)S(=O)(=O)C3=CC=C(C=C3)SC

>  <Isomeric SMILES>
CCOC1=CC=CC=C1N(CC(=O)N2CCOCC2)S(=O)(=O)C3=CC=C(C=C3)SC

>  <InChI Std. ID>
InChI=1S/C21H26N2O5S2/c1-3-28-20-7-5-4-6-19(20)23(16-21(24)22-12-14-27-15-13-22)30(25,26)18-10-8-17(29-2)9-11-18/h4-11H,3,12-16H2,1-2H3

>  <InChI Key>
KOGDCWJXKPVPPR-UHFFFAOYSA-N

