
 1-(4-Chloro-3-nitro-benzenesulfonyl)-azepane

 35 36  0  0  0  0  0  0  0  0999 V2000
   -2.3934    0.2948   -0.0068 C   0  0  0  0  0
   -2.2903   -1.2204   -0.1735 C   0  0  0  0  0
   -0.9767   -1.8335    0.3045 C   0  0  0  0  0
    0.2675   -1.2393   -0.3496 C   0  0  0  0  0
    0.5726    0.0589    0.2834 N   0  0  0  0  0
   -0.0357    1.2673   -0.3175 C   0  0  0  0  0
   -1.4273    1.0572   -0.9099 C   0  0  0  0  0
    2.1131    0.2570    0.9793 S   0  0  0  0  0
    2.1378    1.5166    1.6902 O   0  0  0  0  0
    2.4999   -0.9779    1.6255 O   0  0  0  0  0
    3.1670    0.4516   -0.4495 C   0  0  0  0  0
    3.5072    1.7343   -0.8842 C   0  0  0  0  0
    4.3395    1.8650   -2.0034 C   0  0  0  0  0
    4.8350    0.7521   -2.6857 C   0  0  0  0  0
    4.5099   -0.5244   -2.2135 C   0  0  0  0  0
    3.6882   -0.6783   -1.0907 C   0  0  0  0  0
    5.7979    0.8588   -4.1123 Cl  0  0  0  0  0
    4.6568    3.2025   -2.4492 N   0  0  0  0  0
    5.8380    3.5611   -2.3764 O   0  0  0  0  0
    3.7046    3.9027   -2.8179 O   0  0  0  0  0
   -3.4152    0.5858   -0.2816 H   0  0  0  0  0
   -2.2579    0.5803    1.0427 H   0  0  0  0  0
   -2.4481   -1.4823   -1.2274 H   0  0  0  0  0
   -3.1110   -1.6889    0.3837 H   0  0  0  0  0
   -0.9079   -1.7427    1.3960 H   0  0  0  0  0
   -1.0089   -2.9072    0.0819 H   0  0  0  0  0
    1.0876   -1.9469   -0.1921 H   0  0  0  0  0
    0.1596   -1.1411   -1.4347 H   0  0  0  0  0
   -0.1145    2.0345    0.4619 H   0  0  0  0  0
    0.6135    1.6593   -1.1070 H   0  0  0  0  0
   -1.8489    2.0502   -1.1128 H   0  0  0  0  0
   -1.3534    0.5640   -1.8868 H   0  0  0  0  0
    3.1311    2.6166   -0.3669 H   0  0  0  0  0
    4.8934   -1.4104   -2.7173 H   0  0  0  0  0
    3.4601   -1.6786   -0.7262 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
M  CHG  2  18   1  20  -1
M  END

>  <Chemical Name>
1-(4-Chloro-3-nitro-benzenesulfonyl)-azepane

>  <PubChem CID>
3114950

>  <Formula>
C12H15ClN2O4S

>  <Molecular Weight>
318.772000

>  <IUPAC Name>
1-(4-chloro-3-nitrophenyl)sulfonylazepane

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]

>  <Isomeric SMILES>
C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C12H15ClN2O4S/c13-11-6-5-10(9-12(11)15(16)17)20(18,19)14-7-3-1-2-4-8-14/h5-6,9H,1-4,7-8H2

>  <InChI Key>
CRHJSGALSIKJLW-UHFFFAOYSA-N

