HCID70149773

2-(4-Chlorophenylsulfonyl)-3-(3,5-dimethoxyphenylamino)-3-(1,2,2-trimethylpropylamino)-2-propenenitrile

2-(4-chlorophenyl)sulfonyl-3-(3,5-dimethoxyanilino)-3-(3,3-dimethylbutan-2-ylamino)prop-2-enenitrile

C23H28ClN3O4S478 g/mol

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IDENTITY

结构与身份

标准SMILES: COc1cc(NC(NC(C)C(C)(C)C)=C(C#N)S(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1
InChIKey: XNUOXBACPRJFTJ-UHFFFAOYSA-N
分子式: C23H28ClN3O4S
平均分子量: 478 g/mol
单同位素质量: 477.1489053

COMPUTED

结构计算性质

已同步

XLogP: 6.2
极性表面积: 109 Å²
氢键供体: 2
氢键受体: 7
可旋转键: 9
重原子: 32
形式电荷: 0
复杂度: 789

ALIASES

名称与别名

共 4 条

SCHEMBL7631734XNUOXBACPRJFTJ-UHFFFAOYSA-N2-(4-Chlorophenylsulfonyl)-3-(3,5-dimethoxyphenylamino)-3-(1,2,2-trimethylpropylamino)- 2-propenenitrile2-(4-Chlorophenylsulfonyl)-3-(3,5-dimethoxyphenylamino)-3-(1,2,2-trimethylpropylamino)-2-propenenitrile

REACTIONS

相关反应

3 条

uspto-grants-2002_03 · 10.6084/m9.figshare.5104873.v1 · US06362205B1

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uspto-grants-2002_04 · 10.6084/m9.figshare.5104873.v1 · US06365609B1

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Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

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