HYY

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

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

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count1
Bond Count59
Aromatic Bond Count12
2D diagram of HYY
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Chemical Component Summary

NameN-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](propyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
Systematic Name (OpenEye OEToolkits)~{N}-[4-[(2~{S})-3-[2-(3,4-dichlorophenyl)ethyl-propyl-amino]-2-oxidanyl-propoxy]phenyl]methanesulfonamide
FormulaC21 H28 Cl2 N2 O4 S
Molecular Weight475.429
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c1cc(c(cc1CCN(CC(COc2ccc(cc2)NS(C)(=O)=O)O)CCC)Cl)Cl
SMILESCACTVS3.385CCCN(CCc1ccc(Cl)c(Cl)c1)C[CH](O)COc2ccc(N[S](C)(=O)=O)cc2
SMILESOpenEye OEToolkits2.0.6CCCN(CCc1ccc(c(c1)Cl)Cl)CC(COc2ccc(cc2)NS(=O)(=O)C)O
Canonical SMILESCACTVS3.385 CCCN(CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc2ccc(N[S](C)(=O)=O)cc2
Canonical SMILESOpenEye OEToolkits2.0.6 CCCN(CCc1ccc(c(c1)Cl)Cl)C[C@@H](COc2ccc(cc2)NS(=O)(=O)C)O
InChIInChI1.03 InChI=1S/C21H28Cl2N2O4S/c1-3-11-25(12-10-16-4-9-20(22)21(23)13-16)14-18(26)15-29-19-7-5-17(6-8-19)24-30(2,27)28/h4-9,13,18,24,26H,3,10-12,14-15H2,1-2H3/t18-/m0/s1
InChIKeyInChI1.03 GTHAOZQJYKITBT-SFHVURJKSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL524038
PubChem 25108017
ChEMBL CHEMBL524038