
 CHEMBL240436

 56 58  0  0  0  0  0  0  0  0999 V2000
    0.8397    2.9192    2.2836 C   0  0  0  0  0
    2.1019    3.0807    1.4432 C   0  0  0  0  0
    3.2034    2.1042    1.7989 C   0  0  0  0  0
    3.6799    2.0703    3.1233 C   0  0  0  0  0
    4.7274    1.2261    3.4953 C   0  0  0  0  0
    5.3367    0.4161    2.5450 C   0  0  0  0  0
    4.8949    0.4488    1.2237 C   0  0  0  0  0
    3.8256    1.2766    0.8457 C   0  0  0  0  0
    3.3814    1.2533   -0.5202 N   0  0  0  0  0
    4.3372    1.7018   -1.5526 C   0  0  0  0  0
    4.8105    0.6744   -2.5641 C   0  0  0  0  0
    5.4270   -0.3346   -2.2338 O   0  0  0  0  0
    4.5142    0.9852   -3.8753 N   0  0  0  0  0
    4.8404    0.1027   -4.9716 C   0  0  0  0  0
    6.2226    0.3717   -5.5101 C   0  0  0  0  0
    6.4408    1.3681   -6.4738 C   0  0  0  0  0
    7.7280    1.6112   -6.9618 C   0  0  0  0  0
    8.8033    0.8647   -6.4842 C   0  0  0  0  0
    8.6050   -0.1188   -5.5188 C   0  0  0  0  0
    7.3192   -0.3603   -5.0303 C   0  0  0  0  0
   10.3869    1.1632   -7.0878 Cl  0  0  0  0  0
    2.1100    0.2032   -0.9431 S   0  0  0  0  0
    1.0152    0.3861   -0.0136 O   0  0  0  0  0
    1.8751    0.3615   -2.3696 O   0  0  0  0  0
    2.7329   -1.4403   -0.6593 C   0  0  0  0  0
    2.8008   -1.9252    0.6512 C   0  0  0  0  0
    3.3824   -3.1684    0.9000 C   0  0  0  0  0
    3.8605   -3.9481   -0.1594 C   0  0  0  0  0
    3.6784   -3.5024   -1.4758 C   0  0  0  0  0
    3.1097   -2.2521   -1.7286 C   0  0  0  0  0
    4.5418   -5.2549    0.1211 C   0  0  0  0  0
    0.0608    3.5999    1.9245 H   0  0  0  0  0
    1.0202    3.1559    3.3370 H   0  0  0  0  0
    0.4510    1.8975    2.2315 H   0  0  0  0  0
    2.4943    4.0977    1.5681 H   0  0  0  0  0
    1.8221    2.9985    0.3884 H   0  0  0  0  0
    3.2383    2.7136    3.8819 H   0  0  0  0  0
    5.0709    1.2097    4.5267 H   0  0  0  0  0
    6.1534   -0.2422    2.8285 H   0  0  0  0  0
    5.3806   -0.1950    0.4931 H   0  0  0  0  0
    5.2455    2.1099   -1.0904 H   0  0  0  0  0
    3.8750    2.5499   -2.0717 H   0  0  0  0  0
    3.8740    1.7446   -4.0675 H   0  0  0  0  0
    4.0952    0.2660   -5.7587 H   0  0  0  0  0
    4.7454   -0.9406   -4.6513 H   0  0  0  0  0
    5.6101    1.9592   -6.8528 H   0  0  0  0  0
    7.8852    2.3822   -7.7117 H   0  0  0  0  0
    9.4420   -0.6978   -5.1389 H   0  0  0  0  0
    7.1738   -1.1218   -4.2647 H   0  0  0  0  0
    2.4448   -1.3239    1.4856 H   0  0  0  0  0
    3.4831   -3.5129    1.9270 H   0  0  0  0  0
    4.0077   -4.1131   -2.3134 H   0  0  0  0  0
    3.0050   -1.9094   -2.7543 H   0  0  0  0  0
    5.1042   -5.6041   -0.7513 H   0  0  0  0  0
    3.8060   -6.0169    0.3925 H   0  0  0  0  0
    5.2591   -5.1383    0.9411 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  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 22  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 49  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 52  1  0  0  0
 30 53  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL240436

>  <PubChem CID>
1283333

>  <Formula>
C24H25ClN2O3S

>  <Molecular Weight>
456.985000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=CC=CC=C1N(CC(=O)NCC2=CC=C(C=C2)Cl)S(=O)(=O)C3=CC=C(C=C3)C

>  <Isomeric SMILES>
CCC1=CC=CC=C1N(CC(=O)NCC2=CC=C(C=C2)Cl)S(=O)(=O)C3=CC=C(C=C3)C

>  <InChI Std. ID>
InChI=1S/C24H25ClN2O3S/c1-3-20-6-4-5-7-23(20)27(31(29,30)22-14-8-18(2)9-15-22)17-24(28)26-16-19-10-12-21(25)13-11-19/h4-15H,3,16-17H2,1-2H3,(H,26,28)

>  <InChI Key>
CBDBSQHFOYMVSD-UHFFFAOYSA-N

