
 CHEMBL3900672

 47 48  0  0  0  0  0  0  0  0999 V2000
    4.0519    0.2202    2.6497 C   0  0  0  0  0
    4.7113    0.2234    1.3489 N   0  0  0  0  0
    6.1398   -0.0638    1.3816 C   0  0  0  0  0
    3.9084    0.2815    0.2113 C   0  0  0  0  0
    2.6824    0.3352    0.3183 O   0  0  0  0  0
    4.5674    0.2741   -1.1761 C   0  0  0  0  0
    4.8711   -1.1644   -1.6187 C   0  0  0  0  0
    5.5619   -1.2247   -2.9786 C   0  0  0  0  0
    5.9128   -2.5811   -3.3745 N   0  0  0  0  0
    5.1663   -3.3542   -4.2278 C   0  0  0  0  0
    5.8465   -4.5328   -4.4395 C   0  0  0  0  0
    7.0367   -4.4761   -3.6738 C   0  0  0  0  0
    7.0499   -3.2638   -3.0123 C   0  0  0  0  0
    8.0368   -2.7799   -2.1093 C   0  0  0  0  0
    8.7940   -2.3311   -1.3522 N   0  0  0  0  0
    3.8636    1.0569   -2.2171 N   0  0  0  0  0
    2.3281    0.7244   -2.7971 S   0  0  0  0  0
    2.3010    1.3341   -4.1117 O   0  0  0  0  0
    2.0503   -0.6798   -2.6276 O   0  0  0  0  0
    1.2512    1.6888   -1.7835 C   0  0  0  0  0
    1.3926    3.0771   -1.7817 C   0  0  0  0  0
    0.5940    3.8416   -0.9318 C   0  0  0  0  0
   -0.3252    3.2387   -0.0504 C   0  0  0  0  0
   -0.5023    1.8432   -0.1433 C   0  0  0  0  0
    0.2764    1.0679   -1.0028 C   0  0  0  0  0
   -1.6590    1.0345    0.8597 Cl  0  0  0  0  0
   -1.1914    4.0271    0.7427 N   0  0  0  0  0
    0.8035    5.5599   -0.9515 Cl  0  0  0  0  0
    4.6110    0.8625    3.3368 H   0  0  0  0  0
    4.0400   -0.8044    3.0328 H   0  0  0  0  0
    3.0244    0.5902    2.5958 H   0  0  0  0  0
    6.6214    0.6222    2.0850 H   0  0  0  0  0
    6.6233    0.0416    0.4123 H   0  0  0  0  0
    6.2750   -1.0925    1.7289 H   0  0  0  0  0
    5.5177    0.8118   -1.0784 H   0  0  0  0  0
    3.9599   -1.7725   -1.6345 H   0  0  0  0  0
    5.5051   -1.6501   -0.8667 H   0  0  0  0  0
    6.4844   -0.6328   -2.9776 H   0  0  0  0  0
    4.9215   -0.8202   -3.7703 H   0  0  0  0  0
    4.2183   -3.0042   -4.6198 H   0  0  0  0  0
    5.5175   -5.3454   -5.0754 H   0  0  0  0  0
    7.7980   -5.2441   -3.6105 H   0  0  0  0  0
    4.4287    1.5740   -2.8888 H   0  0  0  0  0
    2.1192    3.5570   -2.4325 H   0  0  0  0  0
    0.1635   -0.0138   -1.0185 H   0  0  0  0  0
   -1.5595    3.5185    1.5443 H   0  0  0  0  0
   -0.7932    4.9310    0.9867 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 16  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 14 15  3  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 28  1  0  0  0
 23 24  1  0  0  0
 23 27  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 45  1  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3900672

>  <PubChem CID>
134133376

>  <Formula>
C17H19Cl2N5O3S

>  <Molecular Weight>
444.331000

>  <IUPAC Name>
2-[(4-amino-3,5-dichlorophenyl)sulfonylamino]-4-(2-cyanopyrrol-1-yl)-N,N-dimethylbutanamide

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C)C(=O)C(CCN1C=CC=C1C#N)NS(=O)(=O)C2=CC(=C(C(=C2)Cl)N)Cl

>  <Isomeric SMILES>
CN(C)C(=O)C(CCN1C=CC=C1C#N)NS(=O)(=O)C2=CC(=C(C(=C2)Cl)N)Cl

>  <InChI Std. ID>
InChI=1S/C17H19Cl2N5O3S/c1-23(2)17(25)15(5-7-24-6-3-4-11(24)10-20)22-28(26,27)12-8-13(18)16(21)14(19)9-12/h3-4,6,8-9,15,22H,5,7,21H2,1-2H3

>  <InChI Key>
MDDOBWSLPUGYEP-UHFFFAOYSA-N

