4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-trifluoromethanesulfonylbenzene-1-sulfonamide

• ChemBase编号: 174831
• 分子式: C21H26F3N3O5S3
• 平均质量: 553.6384496
• 单一同位素质量: 553.09866861
• SMILES: c1(cc(c(cc1)N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)C(F)(F)F)S(=O)(=O)N
• Canonical SMILES: O=S(=O)(C(F)(F)F)c1cc(ccc1N[C@@H](CSc1ccccc1)CCN1CCOCC1)S(=O)(=O)N
• InChI: InChI=1S/C21H26F3N3O5S3/c22-21(23,24)34(28,29)20-14-18(35(25,30)31)6-7-19(20)26-16(8-9-27-10-12-32-13-11-27)15-33-17-4-2-1-3-5-17/h1-7,14,16,26H,8-13,15H2,(H2,25,30,31)/t16-/m1/s1
• InChIKey: WDHCLDUKGHLEOU-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-trifluoromethanesulfonylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-trifluoromethanesulfonylbenzenesulfonamide
• 别名: 4-[[(1R)-3-(4-Morpholinyl)-1-[(phenylsulfanyl)methyl]propyl]amino]-3-[(trifluoromethyl)sulfonyl]benzenesulfonamide; 4-[[(1R)-3-(4-Morpholinyl)-1-[(phenylthio)methyl]propyl]amino]-3-trifluoromethylsulfonyl-benzenesulfonamide

登记号

• CAS号: 1027345-12-5
• PubChem SID: 164230741
• PubChem CID: 25058454

理论计算性质

• Acid pKa: 10.431439
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.8488514
• LogD (pH = 7.4): 3.0864792
• Log P: 3.0908973
• 摩尔折射率: 130.9236 cm^3
• 极化性: 50.965965 Å^3
• 极化表面积: 118.8 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; DMSO; Tetrahydrofuran
• 外观: Tan Semi-Solid

详细说明

Toronto Research Chemicals - M725130

An intermediate in the production of anticancer drugs

参考文献

• Park, C., et al.: J. Med. Chem., 51, 6902 (2008)