2TG
概要
| 表記: | 5-{[(3S)-3-(prop-1-yn-1-yl)-4-{4-[S-(trifluoromethyl)sulfonimidoyl]phenyl}piperazin-1-yl]sulfonyl}pyridin-2-amine |
| 組成式: | C19 H20 F3 N5 O3 S2 |
| 電荷: | 0 |
| 化学式量: | 487.519 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 5-{[(3S)-3-(prop-1-yn-1-yl)-4-{4-[S-(trifluoromethyl)sulfonimidoyl]phenyl}piperazin-1-yl]sulfonyl}pyridin-2-amine |
| OpenEye OEToolkits | 1.7.6 | 5-[(3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazin-1-yl]sulfonylpyridin-2-amine |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)S(=O)(=N)C(F)(F)F)CC3 |
| InChI | InChI | 1.03 | InChI=1S/C19H20F3N5O3S2/c1-2-3-15-13-26(32(29,30)17-8-9-18(23)25-12-17)10-11-27(15)14-4-6-16(7-5-14)31(24,28)19(20,21)22/h4-9,12,15,24H,10-11,13H2,1H3,(H2,23,25)/t15-,31-/m0/s1 |
| InChIKey | InChI | 1.03 | ULWPZVFGWXVNBJ-IWAYBZMOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC#C[C@H]1CN(CCN1c2ccc(cc2)[S@](=N)(=O)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3 |
| SMILES | CACTVS | 3.385 | CC#C[CH]1CN(CCN1c2ccc(cc2)[S](=N)(=O)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC#C[C@H]1CN(CCN1c2ccc(cc2)S(=N)(=O)C(F)(F)F)S(=O)(=O)c3ccc(nc3)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC#CC1CN(CCN1c2ccc(cc2)S(=N)(=O)C(F)(F)F)S(=O)(=O)c3ccc(nc3)N |
