Chemical : (2R,5S)-1-(Benzenesulfonyl)-2,5-bis(chloromethyl)pyrrolidine
Casrn : 62035-72-7 |
MolName : (2R,5S)-1-(Benzenesulfonyl)-2,5-bis(chloromethyl)pyrrolidine |
MolecularFormula : C12H15NO2Cl2S |
Smiles : O=S(c1ccccc1)(N1[C@@H](CCl)CC[C@H]1CCl)=O |
InChI : InChI=1S/C12H15Cl2NO2S/c13-8-10-6-7-11(9-14)15(10)18(16,17)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2/t10-,11-/m1/s1 |
InChIK : NVPONPGIVVJGIX-GHMZBOCLSA-N |
CanonicalSyTyLFy : 2e197297a8be8019 |
TotalMolweight : 308.228 |
Molweight : 308.228 |
MonoisotopicMass : 307.020053 |
CLogP : 2.6324 |
CLogS : -2.999 |
H Acceptors : 3 |
TotalSurfaceArea : 209.52 |
Relative PSA : 0.15335 |
PolarSurfaceArea : 45.76 |
Druglikeness : -6.6275 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.5115 |
Molecular Complexity : 0.76043 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 3 |
Amides : 1 |
StereoCon : meso |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |