
 AC1MVUYC

 64 66  0  0  0  0  0  0  0  0999 V2000
   13.9585    1.9939   -5.0869 C   0  0  0  0  0
   12.7315    1.7813   -4.2488 C   0  0  0  0  0
   11.5092    1.4901   -4.8686 C   0  0  0  0  0
   10.3645    1.2662   -4.1039 C   0  0  0  0  0
   10.4511    1.2851   -2.7087 C   0  0  0  0  0
   11.6552    1.6103   -2.0782 C   0  0  0  0  0
   12.7914    1.8586   -2.8510 C   0  0  0  0  0
    9.0132    0.8949   -1.7299 S   0  0  0  0  0
    9.3226    1.1936   -0.3466 O   0  0  0  0  0
    7.8777    1.5266   -2.3747 O   0  0  0  0  0
    8.8504   -0.8169   -1.9019 N   0  0  0  0  0
    8.3104   -1.2487   -3.2239 C   0  0  0  0  0
    7.6948   -2.6338   -3.2745 C   0  0  0  0  0
    7.5076   -3.2067   -4.3443 O   0  0  0  0  0
    7.3223   -3.1761   -2.0659 N   0  0  0  0  0
    6.7680   -4.5097   -1.9654 C   0  0  0  0  0
    7.8234   -5.6008   -2.1721 C   0  0  0  0  0
    7.2166   -6.9764   -2.0654 C   0  0  0  0  0
    6.6977   -7.6125   -3.1996 C   0  0  0  0  0
    6.0764   -8.8679   -3.1146 C   0  0  0  0  0
    6.0028   -9.5230   -1.8737 C   0  0  0  0  0
    6.5137   -8.8776   -0.7375 C   0  0  0  0  0
    7.1138   -7.6182   -0.8312 C   0  0  0  0  0
    5.4253  -10.7637   -1.8268 O   0  0  0  0  0
    5.7040  -11.5740   -0.6923 C   0  0  0  0  0
    5.6428   -9.3292   -4.3317 O   0  0  0  0  0
    4.5533  -10.2414   -4.3330 C   0  0  0  0  0
    9.9396   -1.5794   -1.3314 C   0  0  0  0  0
   11.0392   -1.9946   -2.0862 C   0  0  0  0  0
   12.0864   -2.6847   -1.4739 C   0  0  0  0  0
   12.0444   -2.9549   -0.1062 C   0  0  0  0  0
   10.9607   -2.5249    0.6669 C   0  0  0  0  0
    9.9168   -1.8280    0.0458 C   0  0  0  0  0
   10.9267   -2.8140    2.1385 C   0  0  0  0  0
   14.2158    1.0689   -5.6133 H   0  0  0  0  0
   14.8182    2.2842   -4.4747 H   0  0  0  0  0
   13.7846    2.7884   -5.8196 H   0  0  0  0  0
   11.4453    1.4370   -5.9542 H   0  0  0  0  0
    9.4205    1.0662   -4.6035 H   0  0  0  0  0
   11.7216    1.6624   -0.9936 H   0  0  0  0  0
   13.7267    2.1067   -2.3530 H   0  0  0  0  0
    9.0945   -1.2208   -3.9861 H   0  0  0  0  0
    7.5050   -0.5762   -3.5364 H   0  0  0  0  0
    7.5507   -2.6597   -1.2240 H   0  0  0  0  0
    5.9670   -4.6050   -2.7081 H   0  0  0  0  0
    6.3131   -4.5932   -0.9720 H   0  0  0  0  0
    8.6287   -5.4914   -1.4343 H   0  0  0  0  0
    8.3087   -5.4924   -3.1503 H   0  0  0  0  0
    6.7606   -7.1238   -4.1712 H   0  0  0  0  0
    6.4526   -9.3292    0.2472 H   0  0  0  0  0
    7.4979   -7.1442    0.0692 H   0  0  0  0  0
    6.7817  -11.6586   -0.5160 H   0  0  0  0  0
    5.3209  -12.5779   -0.8985 H   0  0  0  0  0
    5.1847  -11.1979    0.1947 H   0  0  0  0  0
    4.1244  -10.2405   -5.3402 H   0  0  0  0  0
    3.7604   -9.9384   -3.6408 H   0  0  0  0  0
    4.8999  -11.2596   -4.1336 H   0  0  0  0  0
   11.1132   -1.7844   -3.1485 H   0  0  0  0  0
   12.9419   -3.0065   -2.0634 H   0  0  0  0  0
   12.8687   -3.4937    0.3571 H   0  0  0  0  0
    9.0790   -1.4682    0.6407 H   0  0  0  0  0
   11.8232   -2.4155    2.6241 H   0  0  0  0  0
   10.8752   -3.8945    2.3073 H   0  0  0  0  0
   10.0556   -2.3557    2.6182 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 28  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 26  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 30 31  2  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 33 61  1  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
AC1MVUYC

>  <PubChem CID>
3689365

>  <Formula>
C26H30N2O5S

>  <Molecular Weight>
482.595000

>  <IUPAC Name>
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NCCC2=CC(=C(C=C2)OC)OC)C3=CC=CC(=C3)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NCCC2=CC(=C(C=C2)OC)OC)C3=CC=CC(=C3)C

>  <InChI Std. ID>
InChI=1S/C26H30N2O5S/c1-19-8-11-23(12-9-19)34(30,31)28(22-7-5-6-20(2)16-22)18-26(29)27-15-14-21-10-13-24(32-3)25(17-21)33-4/h5-13,16-17H,14-15,18H2,1-4H3,(H,27,29)

>  <InChI Key>
AVKWJVNSLPUXOM-UHFFFAOYSA-N

