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WQK

概要
表記:N,3-dimethyl-4-({7-[(2S)-2-methylpyrrolidine-1-carbonyl]quinazolin-2-yl}amino)benzene-1-sulfonamide
組成式:C22 H25 N5 O3 S
電荷:0
化学式量:439.531 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.01N,3-dimethyl-4-({7-[(2S)-2-methylpyrrolidine-1-carbonyl]quinazolin-2-yl}amino)benzene-1-sulfonamide
OpenEye OEToolkits2.0.7~{N},3-dimethyl-4-[[7-[(2~{S})-2-methylpyrrolidin-1-yl]carbonylquinazolin-2-yl]amino]benzenesulfonamide

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01CC1CCCN1C(=O)c1cc2nc(Nc3ccc(cc3C)S(=O)(=O)NC)ncc2cc1
InChIInChI1.06InChI=1S/C22H25N5O3S/c1-14-11-18(31(29,30)23-3)8-9-19(14)25-22-24-13-17-7-6-16(12-20(17)26-22)21(28)27-10-4-5-15(27)2/h6-9,11-13,15,23H,4-5,10H2,1-3H3,(H,24,25,26)/t15-/m0/s1
InChIKeyInChI1.06PPNFYCHMLYDQET-HNNXBMFYSA-N
SMILES_CANONICALCACTVS3.385CN[S](=O)(=O)c1ccc(Nc2ncc3ccc(cc3n2)C(=O)N4CCC[C@@H]4C)c(C)c1
SMILESCACTVS3.385CN[S](=O)(=O)c1ccc(Nc2ncc3ccc(cc3n2)C(=O)N4CCC[CH]4C)c(C)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(ccc1Nc2ncc3ccc(cc3n2)C(=O)N4CCC[C@@H]4C)S(=O)(=O)NC
SMILESOpenEye OEToolkits2.0.7Cc1cc(ccc1Nc2ncc3ccc(cc3n2)C(=O)N4CCCC4C)S(=O)(=O)NC

224931

件を2024-09-11に公開中

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