N-methanesulfonyl-N-{4-[2-({2-[4-(N-methanesulfonylmethanesulfonamido)phenyl]ethyl}(methyl)amino)ethoxy]phenyl}methanesulfonamide

• ChemBase编号: 173577
• 分子式: C21H31N3O9S4
• 平均质量: 597.74554
• 单一同位素质量: 597.09431359
• SMILES: c1c(ccc(c1)OCCN(CCc1ccc(cc1)N(S(=O)(=O)C)S(=O)(=O)C)C)N(S(=O)(=O)C)S(=O)(=O)C
• Canonical SMILES: CN(CCc1ccc(cc1)N(S(=O)(=O)C)S(=O)(=O)C)CCOc1ccc(cc1)N(S(=O)(=O)C)S(=O)(=O)C
• InChI: InChI=1S/C21H31N3O9S4/c1-22(15-14-18-6-8-19(9-7-18)23(34(2,25)26)35(3,27)28)16-17-33-21-12-10-20(11-13-21)24(36(4,29)30)37(5,31)32/h6-13H,14-17H2,1-5H3
• InChIKey: WETMONLFOJVEKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methanesulfonyl-N-{4-[2-({2-[4-(N-methanesulfonylmethanesulfonamido)phenyl]ethyl}(methyl)amino)ethoxy]phenyl}methanesulfonamide
• IUPAC传统名: N-methanesulfonyl-N-{4-[2-({2-[4-(N-methanesulfonylmethanesulfonamido)phenyl]ethyl}(methyl)amino)ethoxy]phenyl}methanesulfonamide
• 别名: N-[4-[2-[[2-[4-[Bis(methylsulfonyl)amiino]phenyl]ethyl]methylamino]ethoxy]phenyl]-N-(methylsulfonyl)methanesulfonamide-d4; Methyl-[4-(dimethylsulfonylamino)phenylethyl]-[4-(dimethylsulfonylaminophenoxyethyl-d4)amine

登记号

• PubChem SID: 164229487
• PubChem CID: 45039813

理论计算性质

• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): -3.5872347
• LogD (pH = 7.4): -1.9504808
• Log P: -0.439074
• 摩尔折射率: 139.6081 cm^3
• 极化性: 57.75256 Å^3
• 极化表面积: 155.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Dimethylformamide
• 外观: Off-White Solid