ContaminantDB: Showing structure for CHEM044903: 4-methyl-N-(methylsulfonyl)benzenesulfonamide

84575
  -OEChem-10101916023D

26 26  0     0  0  0  0  0  0999 V2000
   -0.9541    1.5542   -0.1513 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142   -1.1185    0.1541 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    2.7751    0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761    1.6072   -1.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609   -1.1371   -1.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5038   -2.0667    0.8926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    0.4661    0.7025 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    0.7230   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -0.1645   -1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    0.9754    0.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461   -0.5767    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -0.8192   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6905    0.3206    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832   -1.2618    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617   -1.2771    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968    0.6531    1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -0.3658   -1.9264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989    1.6642    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -1.5146   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    0.5178    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568   -2.2490    0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9884   -1.1600    1.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5933   -0.4880    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250   -0.6842   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799   -1.4378    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052   -2.2628   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
84575

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
7
9
5
8
2
6
12
11
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.45
10 -0.15
11 -0.14
12 -0.15
13 -0.15
14 0.11
15 0.14
16 0.42
17 0.15
18 0.15
19 0.15
2 1.33
20 0.15
3 -0.65
4 -0.65
5 -0.65
6 -0.65
7 -0.7
8 -0.01
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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_CONFORMER_ID>
00014A5F00000001

> <PUBCHEM_MMFF94_ENERGY>
12.3806

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.484

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18335708268628907403
11471102 22 17632858616358438370
12138202 97 18120081797807477460
12251169 10 17418098732060648059
12500047 106 17972871471883457964
14115302 16 17749395913736903067
14817 1 14807999277836850709
15653759 3 18343016662637163570
15848700 24 18338228366675904063
16752209 62 17968363572909408507
16945 1 17987225634865198452
17844478 74 18130786746273995936
18186145 218 10665489800087219058
19049666 15 17913778210716270942
20361792 2 18041281079545225719
20671657 53 17167855391969412868
20711983 138 18335708277371868411
20711985 344 18188760670054542473
20871998 184 18200880573694675797
20871999 31 18187082819441883228
21061003 4 18059852887136528184
21501502 16 18341621420920488744
22721475 48 18341339950011690590
23402539 116 18201432576103760487
23557571 272 18410299099314390996
23559900 14 18336818703001790096
2748010 2 17845636081049391560
31174 14 17988073508464178416
3286 77 16701726271863308971
549884 4 12180108917436255039
568465 68 17489588944108170570
81228 2 18338807714746117105
8809292 202 18340768135430269794

> <PUBCHEM_SHAPE_MULTIPOLES>
287.93
6.11
2.15
1.24
1.47
0.85
-0.25
-3.98
1.03
-1.19
0.21
-0.15
0.05
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
564.388

> <PUBCHEM_SHAPE_VOLUME>
173.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044903: 4-methyl-N-(methylsulfonyl)benzenesulfonamide

Structure for CHEM044903: 4-methyl-N-(methylsulfonyl)benzenesulfonamide