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A1AS6

Summary
Name:N-(2-{4-[4-(aminomethyl)benzene-1-sulfonamido]phenyl}-1,3-benzoxazol-5-yl)-5-chlorothiophene-2-sulfonamide
Formula:C24 H19 Cl N4 O5 S3
Formal charge:0
Formula weight:575.079 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(2-{4-[4-(aminomethyl)benzene-1-sulfonamido]phenyl}-1,3-benzoxazol-5-yl)-5-chlorothiophene-2-sulfonamide
OpenEye OEToolkits2.0.7~{N}-[2-[4-[[4-(aminomethyl)phenyl]sulfonylamino]phenyl]-1,3-benzoxazol-5-yl]-5-chloranyl-thiophene-2-sulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(Nc1ccc2oc(nc2c1)c1ccc(NS(=O)(=O)c2ccc(CN)cc2)cc1)c1ccc(Cl)s1
InChIInChI1.06InChI=1S/C24H19ClN4O5S3/c25-22-11-12-23(35-22)37(32,33)29-18-7-10-21-20(13-18)27-24(34-21)16-3-5-17(6-4-16)28-36(30,31)19-8-1-15(14-26)2-9-19/h1-13,28-29H,14,26H2
InChIKeyInChI1.06VBUCAAQVTLWTNJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385NCc1ccc(cc1)[S](=O)(=O)Nc2ccc(cc2)c3oc4ccc(N[S](=O)(=O)c5sc(Cl)cc5)cc4n3
SMILESCACTVS3.385NCc1ccc(cc1)[S](=O)(=O)Nc2ccc(cc2)c3oc4ccc(N[S](=O)(=O)c5sc(Cl)cc5)cc4n3
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1CN)S(=O)(=O)Nc2ccc(cc2)c3nc4cc(ccc4o3)NS(=O)(=O)c5ccc(s5)Cl
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1CN)S(=O)(=O)Nc2ccc(cc2)c3nc4cc(ccc4o3)NS(=O)(=O)c5ccc(s5)Cl

223532

数据于2024-08-07公开中

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