Chemical : (1R,2S)-2-[Benzyl(2,4,6-trimethylbenzene-1-sulfonyl)amino]-1-phenylpropyl acetate
Casrn : 240423-74-9 |
MolName : (1R,2S)-2-[Benzyl(2,4,6-trimethylbenzene-1-sulfonyl)amino]-1-phenylpropyl acetate |
MolecularFormula : C27H31NO4S |
Smiles : C[C@@H]([C@@H](c1ccccc1)OC(C)=O)N(Cc1ccccc1)S(c1c(C)cc(C)cc1C)(=O)=O |
InChI : InChI=1S/C27H31NO4S/c1-19-16-20(2)27(21(3)17-19)33(30,31)28(18-24-12-8-6-9-13-24)22(4)26(32-23(5)29)25-14-10-7-11-15-25/h6-17,22,26H,18H2,1-5H3/t22-,26-/m0/s1 |
InChIK : MCELVTKIIIBSDU-NVQXNPDNSA-N |
CanonicalSyTyLFy : 3ad6140410f10d1 |
TotalMolweight : 465.612 |
Molweight : 465.612 |
MonoisotopicMass : 465.197379 |
CLogP : 4.95 |
CLogS : -4.785 |
H Acceptors : 5 |
TotalSurfaceArea : 359.47 |
Relative PSA : 0.15348 |
PolarSurfaceArea : 72.06 |
Druglikeness : -5.7396 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.39394 |
Molecula Flexibility : 0.52171 |
Molecular Complexity : 0.8598 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 2 |
Rotatable Bond : 8 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 10 |
Symmetricatoms : 8 |
Amides : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
2 Click to Load Molecule - (1R,2S)-2-[Benzyl(2,4,6-trimethylbenzene-1-sulfonyl)amino]-1-phenylpropyl acetate
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