6918553
  -OEChem-04252412212D

 45 47  0     0  0  0  0  0  0999 V2000
    6.0010    3.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -4.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771   -3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4 25  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 36  1  0  0  0  0
 10 21  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6918553

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQBAGAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwRQQAABqAzB0A4yx4PABAKAACRCQHDCCBAhIgQIiJgPbKgOZiLEsZuVMCxk0BHY6heQQAAAAIAEACEAEAgBAAgAQgAgEAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,5-dibromo-3-fluoro-phenyl)-4-methoxy-3-piperazin-1-yl-benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-(1-piperazinyl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-(2,5-dibromo-3-fluorophenyl)-4-methoxy-3-piperazin-1-ylbenzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2,5-bis(bromanyl)-3-fluoranyl-phenyl]-4-methoxy-3-piperazin-1-yl-benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2,5-dibromo-3-fluoro-phenyl)-4-methoxy-3-piperazino-benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18Br2FN3O3S/c1-26-16-3-2-12(10-15(16)23-6-4-21-5-7-23)27(24,25)22-14-9-11(18)8-13(20)17(14)19/h2-3,8-10,21-22H,4-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BLWHAZZXRHTFJE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
522.93992

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18Br2FN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
523.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)S(=O)(=O)NC2=C(C(=CC(=C2)Br)F)Br)N3CCNCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)S(=O)(=O)NC2=C(C(=CC(=C2)Br)F)Br)N3CCNCC3

> <PUBCHEM_CACTVS_TPSA>
79

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
520.94197

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$