Chemical : 4-(Methanesulfonyl)-3-(pyrrolidin-1-yl)aniline
Casrn : 1000018-40-5 |
MolName : 4-(Methanesulfonyl)-3-(pyrrolidin-1-yl)aniline |
MolecularFormula : C11H16N2O2S |
Smiles : CS(c(ccc(N)c1)c1N1CCCC1)(=O)=O |
InChI : InChI=1S/C11H16N2O2S/c1-16(14,15)11-5-4-9(12)8-10(11)13-6-2-3-7-13/h4-5,8H,2-3,6-7,12H2,1H3 |
InChIK : AMMYEUZBQIIWPL-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2a00d7585e5a4d19 |
TotalMolweight : 240.326 |
Molweight : 240.326 |
MonoisotopicMass : 240.093248 |
CLogP : 0.4753 |
CLogS : -2.831 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 174.46 |
Relative PSA : 0.2717 |
PolarSurfaceArea : 71.78 |
Druglikeness : 1.4856 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.4375 |
Molecula Flexibility : 0.39684 |
Molecular Complexity : 0.74106 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 3 |
Amines : 2 |
Aromatic Amines : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |