
 5-[(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)methyl]-N-isopropyl-2-methoxybenzenesulfonamide

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.5285    0.5849   -2.3014 C   0  0  0  0  0
    3.8779    0.8131   -1.6193 C   0  0  0  0  0
    4.8050    1.5743   -2.5589 C   0  0  0  0  0
    3.6311    1.5576   -0.3747 N   0  0  0  0  0
    4.8826    1.8784    0.7061 S   0  0  0  0  0
    4.2806    2.0083    2.0150 O   0  0  0  0  0
    5.9229    0.9008    0.4634 O   0  0  0  0  0
    5.4704    3.4772    0.2063 C   0  0  0  0  0
    4.6126    4.5835    0.1922 C   0  0  0  0  0
    5.1357    5.8296   -0.1714 C   0  0  0  0  0
    6.4701    5.9568   -0.5742 C   0  0  0  0  0
    7.3116    4.8398   -0.6200 C   0  0  0  0  0
    6.8115    3.6030   -0.1925 C   0  0  0  0  0
    8.7317    4.9666   -1.1177 C   0  0  0  0  0
    9.6672    5.2418   -0.0536 N   0  0  0  0  0
   10.3191    4.2747    0.6575 C   0  0  0  0  0
   10.2417    3.0651    0.5643 O   0  0  0  0  0
   11.2170    4.9626    1.5730 C   0  0  0  0  0
   11.0818    6.3130    1.3581 C   0  0  0  0  0
   10.0815    6.5007    0.2964 C   0  0  0  0  0
    9.7272    7.5627   -0.1830 O   0  0  0  0  0
   11.7783    7.2803    1.9813 N   0  0  0  0  0
   12.6670    6.8161    2.8944 C   0  0  0  0  0
   12.8687    5.4589    3.1840 C   0  0  0  0  0
   12.1218    4.4960    2.5013 C   0  0  0  0  0
    3.3092    4.4003    0.5633 O   0  0  0  0  0
    2.3607    5.3124    0.0204 C   0  0  0  0  0
    1.8566    0.0112   -1.6536 H   0  0  0  0  0
    2.6508    0.0274   -3.2359 H   0  0  0  0  0
    2.0332    1.5350   -2.5321 H   0  0  0  0  0
    4.3021   -0.1683   -1.3790 H   0  0  0  0  0
    4.4578    2.6005   -2.7213 H   0  0  0  0  0
    4.8662    1.0781   -3.5335 H   0  0  0  0  0
    5.8232    1.6225   -2.1631 H   0  0  0  0  0
    2.7668    1.3716    0.1337 H   0  0  0  0  0
    4.5264    6.7284   -0.1442 H   0  0  0  0  0
    6.8470    6.9396   -0.8577 H   0  0  0  0  0
    7.4658    2.7308   -0.1863 H   0  0  0  0  0
    8.7887    5.7666   -1.8657 H   0  0  0  0  0
    9.0255    4.0376   -1.6215 H   0  0  0  0  0
   13.2423    7.5829    3.4092 H   0  0  0  0  0
   13.6036    5.1645    3.9280 H   0  0  0  0  0
   12.2500    3.4342    2.6826 H   0  0  0  0  0
    1.3650    4.8803    0.1594 H   0  0  0  0  0
    2.5100    5.4611   -1.0549 H   0  0  0  0  0
    2.3900    6.2653    0.5574 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  8  1  0  0  0
  5  7  2  0  0  0
  5  6  2  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 25  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 24 25  2  0  0  0
 24 42  1  0  0  0
 25 43  1  0  0  0
 26 27  1  0  0  0
 27 44  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
M  END

>  <Chemical Name>
5-[(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)methyl]-N-isopropyl-2-methoxybenzenesulfonamide

>  <PubChem CID>
20923142

>  <Formula>
C18H19N3O5S

>  <Molecular Weight>
389.426000

>  <IUPAC Name>
5-[(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)methyl]-2-methoxy-N-propan-2-ylbenzenesulfonamide

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)NS(=O)(=O)C1=C(C=CC(=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)OC

>  <Isomeric SMILES>
CC(C)NS(=O)(=O)C1=C(C=CC(=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)OC

>  <InChI Std. ID>
InChI=1S/C18H19N3O5S/c1-11(2)20-27(24,25)15-9-12(6-7-14(15)26-3)10-21-17(22)13-5-4-8-19-16(13)18(21)23/h4-9,11,20H,10H2,1-3H3

>  <InChI Key>
BBAUGPSFIADKMT-UHFFFAOYSA-N

