
 ethyl 2-(methylsulfanyl)-4-{3-[(phenylsulfonyl)amino]phenoxy}-5-pyrimidinecarboxylate

 49 51  0  0  0  0  0  0  0  0999 V2000
    9.7545    5.6610   -0.8051 C   0  0  0  0  0
    8.8880    6.0146   -2.0004 C   0  0  0  0  0
    7.5304    5.6333   -1.7301 O   0  0  0  0  0
    7.2186    4.3426   -2.0099 C   0  0  0  0  0
    7.9292    3.5241   -2.5628 O   0  0  0  0  0
    5.9009    4.0589   -1.4379 C   0  0  0  0  0
    4.8798    4.9801   -1.4547 C   0  0  0  0  0
    3.6742    4.7678   -0.8855 N   0  0  0  0  0
    3.4944    3.5854   -0.2736 C   0  0  0  0  0
    4.4164    2.6152   -0.2190 N   0  0  0  0  0
    5.6053    2.8655   -0.8182 C   0  0  0  0  0
    6.6108    1.9113   -0.7099 O   0  0  0  0  0
    6.2135    0.6094   -0.5169 C   0  0  0  0  0
    6.7332   -0.0696    0.5851 C   0  0  0  0  0
    6.3823   -1.4018    0.8058 C   0  0  0  0  0
    5.5186   -2.0524   -0.0788 C   0  0  0  0  0
    5.0126   -1.3706   -1.1853 C   0  0  0  0  0
    5.3811   -0.0480   -1.4261 C   0  0  0  0  0
    4.1470   -2.0324   -2.1023 N   0  0  0  0  0
    4.8457   -2.9548   -3.3367 S   0  0  0  0  0
    3.8498   -3.0116   -4.3876 O   0  0  0  0  0
    6.1873   -2.4873   -3.6062 O   0  0  0  0  0
    4.9366   -4.5709   -2.6085 C   0  0  0  0  0
    3.8228   -5.4152   -2.6651 C   0  0  0  0  0
    3.9067   -6.7001   -2.1287 C   0  0  0  0  0
    5.0979   -7.1375   -1.5469 C   0  0  0  0  0
    6.2119   -6.2968   -1.5061 C   0  0  0  0  0
    6.1378   -5.0123   -2.0457 C   0  0  0  0  0
    1.9412    3.3461    0.5483 S   0  0  0  0  0
    1.9939    1.5583    0.8202 C   0  0  0  0  0
   10.7900    5.9709   -0.9669 H   0  0  0  0  0
    9.7361    4.5834   -0.6117 H   0  0  0  0  0
    9.3756    6.1495    0.0991 H   0  0  0  0  0
    9.2597    5.5506   -2.9208 H   0  0  0  0  0
    8.8941    7.0983   -2.1551 H   0  0  0  0  0
    4.9926    5.9510   -1.9305 H   0  0  0  0  0
    7.4045    0.4386    1.2724 H   0  0  0  0  0
    6.7786   -1.9316    1.6684 H   0  0  0  0  0
    5.2360   -3.0836    0.1132 H   0  0  0  0  0
    5.0274    0.4702   -2.3113 H   0  0  0  0  0
    3.3778   -1.4833   -2.4824 H   0  0  0  0  0
    2.8968   -5.0842   -3.1294 H   0  0  0  0  0
    3.0469   -7.3646   -2.1715 H   0  0  0  0  0
    5.1615   -8.1416   -1.1335 H   0  0  0  0  0
    7.1407   -6.6473   -1.0625 H   0  0  0  0  0
    7.0129   -4.3659   -2.0247 H   0  0  0  0  0
    1.0776    1.2514    1.3321 H   0  0  0  0  0
    2.8439    1.2763    1.4479 H   0  0  0  0  0
    2.0482    1.0279   -0.1346 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 25 26  2  0  0  0
 25 43  1  0  0  0
 26 27  1  0  0  0
 26 44  1  0  0  0
 27 28  2  0  0  0
 27 45  1  0  0  0
 28 46  1  0  0  0
 29 30  1  0  0  0
 30 47  1  0  0  0
 30 48  1  0  0  0
 30 49  1  0  0  0
M  END

>  <Chemical Name>
ethyl 2-(methylsulfanyl)-4-{3-[(phenylsulfonyl)amino]phenoxy}-5-pyrimidinecarboxylate

>  <PubChem CID>
1481618

>  <Formula>
C20H19N3O5S2

>  <Molecular Weight>
445.508000

>  <IUPAC Name>
ethyl 4-[3-(benzenesulfonamido)phenoxy]-2-methylsulfanylpyrimidine-5-carboxylate

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCOC(=O)C1=CN=C(N=C1OC2=CC=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)SC

>  <Isomeric SMILES>
CCOC(=O)C1=CN=C(N=C1OC2=CC=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)SC

>  <InChI Std. ID>
InChI=1S/C20H19N3O5S2/c1-3-27-19(24)17-13-21-20(29-2)22-18(17)28-15-9-7-8-14(12-15)23-30(25,26)16-10-5-4-6-11-16/h4-13,23H,3H2,1-2H3

>  <InChI Key>
AAOCSIJBSWKPFU-UHFFFAOYSA-N

