
 CHEMBL255401

 59 62  0  0  0  0  0  0  0  0999 V2000
    1.1577    1.9919   -1.9654 C   0  0  0  0  0
    1.3553    0.9798   -0.8326 C   0  0  0  0  0
    0.9864   -0.4629   -1.2823 C   0  0  0  0  0
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    0.3521   -5.9759   -4.2249 O   0  0  0  0  0
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    3.5428   -6.5870   -2.8739 S   0  0  0  0  0
    3.5168   -8.0193   -2.6646 O   0  0  0  0  0
    3.7390   -6.0280   -4.1950 O   0  0  0  0  0
    4.7968   -5.9298   -1.7986 C   0  0  0  0  0
    5.4987   -4.7836   -2.1694 C   0  0  0  0  0
    6.5121   -4.2944   -1.3379 C   0  0  0  0  0
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    6.1323   -6.1043    0.2055 C   0  0  0  0  0
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    7.9098   -4.4123    0.7465 C   0  0  0  0  0
    8.7803   -5.2162    1.4680 C   0  0  0  0  0
    9.7552   -4.7623    2.2885 N   0  0  0  0  0
    9.8628   -3.4305    2.3805 C   0  0  0  0  0
    9.0965   -2.5379    1.7403 N   0  0  0  0  0
    8.1376   -3.0577    0.9414 C   0  0  0  0  0
    1.4182    3.0033   -1.6338 H   0  0  0  0  0
    0.1077    2.0115   -2.2779 H   0  0  0  0  0
    1.7603    1.7561   -2.8478 H   0  0  0  0  0
    0.6475    1.2622   -0.0426 H   0  0  0  0  0
    0.0280   -0.4344   -1.8160 H   0  0  0  0  0
    0.8460   -1.0852   -0.3876 H   0  0  0  0  0
    3.4287   -1.5953   -0.5973 H   0  0  0  0  0
    4.1435   -1.3555   -2.2085 H   0  0  0  0  0
    3.7922    1.0817   -2.0571 H   0  0  0  0  0
    2.7155    0.5832    0.6358 H   0  0  0  0  0
    5.0981   -0.0287    0.4812 H   0  0  0  0  0
    5.3530    1.5883   -0.2012 H   0  0  0  0  0
    5.8709    0.1569   -1.1015 H   0  0  0  0  0
    2.7707   -3.5792   -1.2949 H   0  0  0  0  0
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    0.4197   -1.3837   -4.1553 H   0  0  0  0  0
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    7.0547   -3.4081   -1.6643 H   0  0  0  0  0
    6.3473   -6.6424    1.1275 H   0  0  0  0  0
    4.5935   -7.5144   -0.3401 H   0  0  0  0  0
    8.7343   -6.3007    1.4035 H   0  0  0  0  0
   10.6381   -3.0406    3.0306 H   0  0  0  0  0
    7.5254   -2.3056    0.4504 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 41  1  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
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  8 45  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 32 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL255401

>  <PubChem CID>
44453070

>  <Formula>
C23H27N5O3S

>  <Molecular Weight>
453.561000

>  <IUPAC Name>
N-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl]-4-pyrimidin-5-ylbenzenesulfonamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1CN(CC(N1)C)C2=CC(=C(C=C2)OC)NS(=O)(=O)C3=CC=C(C=C3)C4=CN=CN=C4

>  <Isomeric SMILES>
C[C@@H]1CN(C[C@@H](N1)C)C2=CC(=C(C=C2)OC)NS(=O)(=O)C3=CC=C(C=C3)C4=CN=CN=C4

>  <InChI Std. ID>
InChI=1S/C23H27N5O3S/c1-16-13-28(14-17(2)26-16)20-6-9-23(31-3)22(10-20)27-32(29,30)21-7-4-18(5-8-21)19-11-24-15-25-12-19/h4-12,15-17,26-27H,13-14H2,1-3H3/t16-,17+

>  <InChI Key>
AHBUGNNVLKBKII-CALCHBBNSA-N

