Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM061224: N-[2-Chloro-4-(piperidinosulfonyl)phenyl]acetamide
2796220 -OEChem-09192621283D 37 38 0 0 0 0 0 0 0999 V2000 2.1708 -1.6011 2.5259 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 -1.3937 -0.9153 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 -1.3109 -2.3541 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 -2.6124 -0.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2088 1.4769 -1.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8467 -0.0925 -0.2032 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.1550 0.4763 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 0.0538 1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7285 1.2143 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7359 1.0000 1.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7912 2.1776 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6918 2.3529 1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 -0.9386 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2078 -1.3878 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3905 -0.1393 -1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5133 -1.0280 1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 0.2207 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2575 -0.2237 0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 0.9509 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7689 1.1260 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 0.4613 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7831 -0.9173 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 1.0780 -1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7351 1.6464 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5897 1.1388 2.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7291 0.5540 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7877 1.7946 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6837 3.1499 -0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5123 2.9854 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7558 2.8674 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 -2.0137 1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 0.2192 -2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 0.8449 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9242 -0.1992 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6308 1.6333 1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4297 1.7285 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2319 0.1492 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 5 19 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 19 20 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2796220 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 8 14 18 7 15 9 4 10 5 17 1 6 11 12 16 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.18 13 -0.01 14 -0.15 15 -0.15 16 0.18 17 -0.15 18 0.12 19 0.57 2 1.45 20 0.06 3 -0.65 31 0.15 32 0.15 33 0.15 34 0.37 4 -0.65 5 -0.57 6 -0.85 7 -0.55 8 0.36 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 6 13 14 15 16 17 18 rings 6 6 8 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 2 > <PUBCHEM_CONFORMER_ID> 002AAABC00000002 > <PUBCHEM_MMFF94_ENERGY> 33.3638 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.465 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 16916804993258875403 10382601 240 17749387010564896442 10498660 4 17703225109910416921 11370993 144 16516522188212699656 11640471 11 18339914910159640667 12633257 1 15647352830660442345 12788726 201 18268694169304901791 12892183 10 17386298571379788161 13583140 156 17894633647503247713 14123260 362 18343018891308679661 14178342 30 16660658340250527723 14251751 93 18343024427516268856 14251764 75 16841375012238556449 14739800 52 18199442481706520032 15209294 21 18259701207612818148 15534591 1 18410298029218557690 17349148 13 10879991372146073988 17357779 13 14692855796104007106 1813 80 11892202816169534371 18186145 218 14764336137551914995 19784866 240 10087637117618670897 19862831 5 13182739217003341804 20645477 56 17561090236511868439 21618674 53 18335706048125456210 21756936 100 18334863852715815616 22393880 68 14189281617554848881 23493267 7 17989207053286382458 23557571 272 16700019843002498207 23559900 14 16415492528230503918 25 1 16056329306279435479 27216 239 18335711524688988505 5104073 3 17314222453744343112 6049 1 16056024887176194034 633830 44 18186243939868359910 7615 1 18192685956324668362 7808743 9 18059860523915707809 85463 6 11602827916731909873 > <PUBCHEM_SHAPE_MULTIPOLES> 389.74 9.34 2.27 1.95 8.13 0.08 -0.29 -6.97 -1.97 -1.2 -0.22 -0.78 0.54 -1.93 > <PUBCHEM_SHAPE_SELFOVERLAP> 787.326 > <PUBCHEM_SHAPE_VOLUME> 228.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM061224: N-[2-Chloro-4-(piperidinosulfonyl)phenyl]acetamide
