42G

4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

Created:2017-08-07
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count1
Bond Count60
Aromatic Bond Count12
2D diagram of 42G

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Chemical Component Summary

Name4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
Synonymsaryloxy-2-hydroxypropylammine sulfonamide
Systematic Name (OpenEye OEToolkits)4-[(2~{R})-2-oxidanyl-3-(propan-2-ylamino)propoxy]-~{N}-[2-(4-sulfamoylphenyl)ethyl]benzamide
FormulaC21 H29 N3 O5 S
Molecular Weight435.537
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(S(=O)(=O)N)ccc(cc1)CCNC(=O)c2ccc(cc2)OCC(O)CNC(C)C
SMILESCACTVS3.385CC(C)NC[CH](O)COc1ccc(cc1)C(=O)NCCc2ccc(cc2)[S](N)(=O)=O
SMILESOpenEye OEToolkits2.0.6CC(C)NCC(COc1ccc(cc1)C(=O)NCCc2ccc(cc2)S(=O)(=O)N)O
Canonical SMILESCACTVS3.385 CC(C)NC[C@@H](O)COc1ccc(cc1)C(=O)NCCc2ccc(cc2)[S](N)(=O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)NC[C@H](COc1ccc(cc1)C(=O)NCCc2ccc(cc2)S(=O)(=O)N)O
InChIInChI1.03 InChI=1S/C21H29N3O5S/c1-15(2)24-13-18(25)14-29-19-7-5-17(6-8-19)21(26)23-12-11-16-3-9-20(10-4-16)30(22,27)28/h3-10,15,18,24-25H,11-14H2,1-2H3,(H,23,26)(H2,22,27,28)/t18-/m1/s1
InChIKeyInChI1.03 GSFLHNJHWSDSTE-GOSISDBHSA-N

Related Resource References

Resource NameReference
PubChem 134693731