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HX7

Summary
Name:N-{4-[(2S)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
Formula:C22 H30 Cl2 N2 O4 S
Formal charge:0
Formula weight:489.456 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{4-[(2S)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
OpenEye OEToolkits2.0.6~{N}-[4-[(2~{S})-3-[butyl-[2-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propoxy]phenyl]methanesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CS(=O)(=O)Nc1ccc(cc1)OCC(O)CN(CCCC)CCc2cc(Cl)c(Cl)cc2
InChIInChI1.03InChI=1S/C22H30Cl2N2O4S/c1-3-4-12-26(13-11-17-5-10-21(23)22(24)14-17)15-19(27)16-30-20-8-6-18(7-9-20)25-31(2,28)29/h5-10,14,19,25,27H,3-4,11-13,15-16H2,1-2H3/t19-/m0/s1
InChIKeyInChI1.03NHYMWKHINJIWJL-IBGZPJMESA-N
SMILES_CANONICALCACTVS3.385CCCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2
SMILESCACTVS3.385CCCCN(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N[S](C)(=O)=O)cc2
SMILES_CANONICALOpenEye OEToolkits2.0.6CCCCN(CCc1ccc(c(c1)Cl)Cl)C[C@@H](COc2ccc(cc2)NS(=O)(=O)C)O
SMILESOpenEye OEToolkits2.0.6CCCCN(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O)(=O)C)O

222624

数据于2024-07-17公开中

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