
 SB-258585

 48 50  0  0  0  0  0  0  0  0999 V2000
    2.3735   -0.6534    0.3431 C   0  0  0  0  0
    2.5872    0.6296   -0.3253 N   0  0  0  0  0
    4.0211    0.8504   -0.6284 C   0  0  0  0  0
    4.6165   -0.0309   -1.7567 C   0  0  0  0  0
    3.7823    0.0353   -2.9776 N   0  0  0  0  0
    2.3463   -0.1990   -2.7269 C   0  0  0  0  0
    1.8278    0.7167   -1.5936 C   0  0  0  0  0
    4.3688   -0.6459   -4.0691 C   0  0  0  0  0
    5.4595   -0.0748   -4.7760 C   0  0  0  0  0
    6.0307   -0.7500   -5.8655 C   0  0  0  0  0
    5.5193   -1.9781   -6.2875 C   0  0  0  0  0
    4.4509   -2.5459   -5.6049 C   0  0  0  0  0
    3.8955   -1.8969   -4.5018 C   0  0  0  0  0
    3.9527   -3.8215   -5.9873 N   0  0  0  0  0
    4.4578   -5.1810   -5.1147 S   0  0  0  0  0
    4.2793   -4.9498   -3.6981 O   0  0  0  0  0
    3.8665   -6.3277   -5.7736 O   0  0  0  0  0
    6.2047   -5.2318   -5.4560 C   0  0  0  0  0
    7.1103   -4.6551   -4.5607 C   0  0  0  0  0
    8.4769   -4.6955   -4.8451 C   0  0  0  0  0
    8.9269   -5.3221   -6.0100 C   0  0  0  0  0
    8.0222   -5.9179   -6.8913 C   0  0  0  0  0
    6.6552   -5.8782   -6.6129 C   0  0  0  0  0
   10.9608   -5.3736   -6.4346 I   0  0  0  0  0
    5.9161    1.1430   -4.3279 O   0  0  0  0  0
    6.6301    1.9429   -5.2606 C   0  0  0  0  0
    1.3094   -0.7971    0.5613 H   0  0  0  0  0
    2.8945   -0.6695    1.3066 H   0  0  0  0  0
    2.7172   -1.5143   -0.2391 H   0  0  0  0  0
    4.6167    0.7275    0.2846 H   0  0  0  0  0
    4.1379    1.9041   -0.9163 H   0  0  0  0  0
    5.6354    0.3228   -1.9504 H   0  0  0  0  0
    4.6928   -1.0703   -1.4137 H   0  0  0  0  0
    1.7722    0.0181   -3.6364 H   0  0  0  0  0
    2.1566   -1.2412   -2.4471 H   0  0  0  0  0
    1.8662    1.7587   -1.9383 H   0  0  0  0  0
    0.7674    0.5052   -1.4081 H   0  0  0  0  0
    6.8832   -0.3429   -6.4002 H   0  0  0  0  0
    5.9770   -2.4828   -7.1329 H   0  0  0  0  0
    3.0851   -2.3941   -3.9780 H   0  0  0  0  0
    3.8752   -4.0146   -6.9839 H   0  0  0  0  0
    6.7611   -4.1675   -3.6524 H   0  0  0  0  0
    9.1773   -4.2377   -4.1514 H   0  0  0  0  0
    8.3674   -6.4201   -7.7934 H   0  0  0  0  0
    5.9538   -6.3548   -7.2951 H   0  0  0  0  0
    6.7242    2.9476   -4.8373 H   0  0  0  0  0
    6.0932    2.0312   -6.2114 H   0  0  0  0  0
    7.6413    1.5525   -5.4136 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  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 18  1  0  0  0
 15 17  2  0  0  0
 15 16  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
 25 26  1  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>
SB-258585

>  <PubChem CID>
3248571

>  <Formula>
C18H22IN3O3S

>  <Molecular Weight>
487.356000

>  <IUPAC Name>
4-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCN(CC1)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)I)OC

>  <Isomeric SMILES>
CN1CCN(CC1)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)I)OC

>  <InChI Std. ID>
InChI=1S/C18H22IN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3

>  <InChI Key>
BDHMSYNBSBZCAF-UHFFFAOYSA-N

