Chemical : 4-(Methanesulfonyl)-3-(3-methylpiperidin-1-yl)aniline
Casrn : 1000018-39-2 |
MolName : 4-(Methanesulfonyl)-3-(3-methylpiperidin-1-yl)aniline |
MolecularFormula : C13H20N2O2S |
Smiles : CC(CCC1)CN1c(cc(cc1)N)c1S(C)(=O)=O |
InChI : InChI=1S/C13H20N2O2S/c1-10-4-3-7-15(9-10)12-8-11(14)5-6-13(12)18(2,16)17/h5-6,8,10H,3-4,7,9,14H2,1-2H3/t10-/m0/s1 |
InChIK : CFXUFCWEYPFZRN-JTQLQIEISA-N |
CanonicalSyTyLFy : 4081aa1c1ae8466e |
TotalMolweight : 268.38 |
Molweight : 268.38 |
MonoisotopicMass : 268.124548 |
CLogP : 1.0866 |
CLogS : -3.261 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 199.22 |
Relative PSA : 0.23793 |
PolarSurfaceArea : 71.78 |
Druglikeness : 1.9315 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.44444 |
Molecula Flexibility : 0.43396 |
Molecular Complexity : 0.75619 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 1 |
Amines : 2 |
Aromatic Amines : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |