Chemical : (2-Chloro-5-methyl-4-{[5-(piperidine-1-sulfonyl)pyridin-2-yl]amino}phenyl)(4-chlorophenyl)acetonitrile
Casrn : 7065-82-9 |
MolName : (2-Chloro-5-methyl-4-{[5-(piperidine-1-sulfonyl)pyridin-2-yl]amino}phenyl)(4-chlorophenyl)acetonitrile |
MolecularFormula : C25H24N4O2Cl2S |
Smiles : Cc(c(Nc(cc1)ncc1S(N1CCCCC1)(=O)=O)c1)cc(C(c(cc2)ccc2Cl)C#N)c1Cl |
InChI : InChI=1S/C25H24Cl2N4O2S/c1-17-13-21(22(15-28)18-5-7-19(26)8-6-18)23(27)14-24(17)30-25-10-9-20(16-29-25)34(32,33)31-11-3-2-4-12-31/h5-10,13-14,16,22H,2-4,11-12H2,1H3,(H,29,30)/t22-/m0/s1 |
InChIK : GIYPIBAADBZDRT-QFIPXVFZSA-N |
CanonicalSyTyLFy : 96638437bb92c242 |
TotalMolweight : 515.464 |
Molweight : 515.464 |
MonoisotopicMass : 514.0997 |
CLogP : 5.8359 |
CLogS : -6.635 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 374.49 |
Relative PSA : 0.1819 |
PolarSurfaceArea : 94.47 |
Druglikeness : -1.3392 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.44962 |
Molecular Complexity : 0.86255 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 8 |
Symmetricatoms : 5 |
Amides : 1 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
2 Click to Load Molecule - (2-Chloro-5-methyl-4-{[5-(piperidine-1-sulfonyl)pyridin-2-yl]amino}phenyl)(4-chlorophenyl)acetonitrile
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