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9A0

概要
表記:2-[4-({[4-(ethylsulfonyl)phenyl]acetyl}amino)phenyl]-2-methyl-N-phenylpropanamide
組成式:C26 H28 N2 O4 S
電荷:0
化学式量:464.577 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.012-[4-({[4-(ethylsulfonyl)phenyl]acetyl}amino)phenyl]-2-methyl-N-phenylpropanamide
OpenEye OEToolkits2.0.62-[4-[2-(4-ethylsulfonylphenyl)ethanoylamino]phenyl]-2-methyl-~{N}-phenyl-propanamide

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01C(C(=O)Nc2ccc(C(C(=O)Nc1ccccc1)(C)C)cc2)c3ccc(cc3)S(=O)(CC)=O
InChIInChI1.03InChI=1S/C26H28N2O4S/c1-4-33(31,32)23-16-10-19(11-17-23)18-24(29)27-22-14-12-20(13-15-22)26(2,3)25(30)28-21-8-6-5-7-9-21/h5-17H,4,18H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyInChI1.03QECSHZAJHGHAOA-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(cc2)C(C)(C)C(=O)Nc3ccccc3)cc1
SMILESCACTVS3.385CC[S](=O)(=O)c1ccc(CC(=O)Nc2ccc(cc2)C(C)(C)C(=O)Nc3ccccc3)cc1
SMILES_CANONICALOpenEye OEToolkits2.0.6CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(cc2)C(C)(C)C(=O)Nc3ccccc3
SMILESOpenEye OEToolkits2.0.6CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2ccc(cc2)C(C)(C)C(=O)Nc3ccccc3

222415

件を2024-07-10に公開中

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