HYS

N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide

Created:2018-07-30
Last modified:  2019-01-30

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count1
Bond Count50
Aromatic Bond Count12
2D diagram of HYS

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Chemical Component Summary

NameN-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
Systematic Name (OpenEye OEToolkits)~{N}-[4-[(2~{S})-3-[2-(3,4-dichlorophenyl)ethylamino]-2-oxidanyl-propoxy]phenyl]methanesulfonamide
FormulaC18 H22 Cl2 N2 O4 S
Molecular Weight433.349
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(Cl)c(Cl)ccc(c1)CCNCC(COc2ccc(cc2)NS(=O)(=O)C)O
SMILESCACTVS3.385C[S](=O)(=O)Nc1ccc(OC[CH](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
SMILESOpenEye OEToolkits2.0.6CS(=O)(=O)Nc1ccc(cc1)OCC(CNCCc2ccc(c(c2)Cl)Cl)O
Canonical SMILESCACTVS3.385 C[S](=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
Canonical SMILESOpenEye OEToolkits2.0.6 CS(=O)(=O)Nc1ccc(cc1)OC[C@H](CNCCc2ccc(c(c2)Cl)Cl)O
InChIInChI1.03 InChI=1S/C18H22Cl2N2O4S/c1-27(24,25)22-14-3-5-16(6-4-14)26-12-15(23)11-21-9-8-13-2-7-17(19)18(20)10-13/h2-7,10,15,21-23H,8-9,11-12H2,1H3/t15-/m0/s1
InChIKeyInChI1.03 GEFDXUZHLNJUMR-HNNXBMFYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL492438
PubChem 11189693
ChEMBL CHEMBL492438