
 SMR000104366

 48 49  0  0  0  0  0  0  0  0999 V2000
   -0.7175    0.2316    2.8243 C   0  0  0  0  0
    0.5301    0.3707    2.0026 C   0  0  0  0  0
    1.4018    1.4417    2.2293 C   0  0  0  0  0
    2.5953    1.5380    1.5182 C   0  0  0  0  0
    2.9417    0.5471    0.6002 C   0  0  0  0  0
    2.0720   -0.5108    0.3424 C   0  0  0  0  0
    0.8705   -0.6014    1.0507 C   0  0  0  0  0
    4.2201    0.6632   -0.0229 N   0  0  0  0  0
    4.2522    1.2137   -1.4011 C   0  0  0  0  0
    4.7595    2.6575   -1.3653 C   0  0  0  0  0
    4.2069    3.5289   -2.0314 O   0  0  0  0  0
    5.9253    2.7943   -0.6280 N   0  0  0  0  0
    6.6177    3.9710   -0.2718 C   0  0  0  0  0
    6.0675    5.2579   -0.1699 C   0  0  0  0  0
    6.8900    6.3347    0.2001 C   0  0  0  0  0
    8.2519    6.1525    0.4467 C   0  0  0  0  0
    8.7892    4.8721    0.3910 C   0  0  0  0  0
    7.9738    3.7907    0.0449 C   0  0  0  0  0
    8.9415    7.2849    0.7826 O   0  0  0  0  0
   10.3426    7.2494    0.5333 C   0  0  0  0  0
    4.7108    5.4262   -0.2670 O   0  0  0  0  0
    4.3223    6.5728   -1.0219 C   0  0  0  0  0
    5.4036   -0.4652    0.3722 S   0  0  0  0  0
    6.6635    0.1164   -0.0618 O   0  0  0  0  0
    4.9961   -1.7681   -0.1038 O   0  0  0  0  0
    5.3858   -0.4546    2.1585 C   0  0  0  0  0
   -1.5249   -0.2172    2.2376 H   0  0  0  0  0
   -1.0686    1.2092    3.1715 H   0  0  0  0  0
   -0.5173   -0.3977    3.6974 H   0  0  0  0  0
    1.1619    2.2047    2.9664 H   0  0  0  0  0
    3.2658    2.3749    1.7004 H   0  0  0  0  0
    2.3268   -1.2798   -0.3826 H   0  0  0  0  0
    0.2053   -1.4424    0.8646 H   0  0  0  0  0
    3.2569    1.1940   -1.8589 H   0  0  0  0  0
    4.9151    0.6335   -2.0538 H   0  0  0  0  0
    6.4231    1.9205   -0.4576 H   0  0  0  0  0
    6.4759    7.3300    0.3286 H   0  0  0  0  0
    9.8298    4.6773    0.6277 H   0  0  0  0  0
    8.4204    2.7989    0.0076 H   0  0  0  0  0
   10.8552    6.6118    1.2602 H   0  0  0  0  0
   10.7282    8.2665    0.6526 H   0  0  0  0  0
   10.5574    6.9293   -0.4924 H   0  0  0  0  0
    4.3408    7.4691   -0.3933 H   0  0  0  0  0
    3.2906    6.4249   -1.3546 H   0  0  0  0  0
    4.9472    6.7129   -1.9115 H   0  0  0  0  0
    5.4565    0.5784    2.5063 H   0  0  0  0  0
    6.2549   -1.0159    2.5071 H   0  0  0  0  0
    4.4723   -0.9326    2.5168 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8 23  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 21  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 26  1  0  0  0
 23 25  2  0  0  0
 23 24  2  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
M  END

>  <Chemical Name>
SMR000104366

>  <PubChem CID>
1361027

>  <Formula>
C18H22N2O5S

>  <Molecular Weight>
378.443000

>  <IUPAC Name>
N-(2,4-dimethoxyphenyl)-2-(4-methyl-N-methylsulfonylanilino)acetamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)N(CC(=O)NC2=C(C=C(C=C2)OC)OC)S(=O)(=O)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)N(CC(=O)NC2=C(C=C(C=C2)OC)OC)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C18H22N2O5S/c1-13-5-7-14(8-6-13)20(26(4,22)23)12-18(21)19-16-10-9-15(24-2)11-17(16)25-3/h5-11H,12H2,1-4H3,(H,19,21)

>  <InChI Key>
ADSMQVJAZHSKTR-UHFFFAOYSA-N

