Chem 4 4 Acetylpiperazinosulfonylbromobenzene Dsrpl

Compound 366
  CheckMol                        TMF02:r0:m0
MF=C12H15BrN2O3S MW=347.23
 19 20  0  2  0               999 V2000
    0.0000   -0.0000   -0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118    1.5103   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3215    2.2655   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2743    2.2655   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3333    3.7758   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.2625    3.7758   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0472    4.5309   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0590    6.0413   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8142    7.3510   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    6.0531   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    6.7964   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    8.3067   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    6.0649   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    9.0619   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994    6.8200   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876    8.3185   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737    9.0737   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619   10.5840   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598    8.3421   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5 01  0  1  0  0
  4  6 02  0  1  0  0
  5  7 02  0  1  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  1  0  0
 11 13  1  0  1  0  0
 12 14  1  0  1  0  0
 13 15  1  0  1  0  0
 14 16  1  0  1  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  6  7 01  0  1  0  0
 15 16  1  0  1  0  0
M  END

4-(4-Acetylpiperazinosulfonyl)bromobenzene

₹ 0.00 0.00

Chemical Name - 4-(4-Acetylpiperazinosulfonyl)bromobenzene
Mol Weight - 347.232
Smiles - CC(N(CC1)CCN1S(c(cc1)ccc1Br)(=O)=O)=O

Property Name	Property Value
Mol Name	4-(4-Acetylpiperazinosulfonyl)bromobenzene
Molweight	347.232
Monoisotopic Mass	345.998674
Clogp	1.5937
Clogs	-1.44
H Acceptors	5
Total Surface Area	212.62
Relative Psa	0.22914
Polar Surface Area	66.07
Druglikeness	4.0026
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.63158
Molecular Flexibility	0.5526
Molecular Complexity	0.68511
Fragments	1
Non H Atoms	19
Non Ch Atoms	7
Electronegative Atoms	7
Rotatable Bonds	1
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	6
Symmetric Atoms	5
Amides	2
Smiles	CC(N(CC1)CCN1S(c(cc1)ccc1Br)(=O)=O)=O
InChIKey	InChI=1S/C12H15BrN2O3S/c1-10(16)14-6-8-15(9-7-14)19(17,18)12-4-2-11(13)3-5-12/h2-5H,6-9H2,1H3
InChI	NBKDNKGVTSTVQZ-UHFFFAOYSA-N

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4-(4-Acetylpiperazinosulfonyl)bromobenzene