86B

4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide

Created:2017-08-02
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count39
Chiral Atom Count1
Bond Count39
Aromatic Bond Count6
2D diagram of 86B

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Chemical Component Summary

Name4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide
Synonymsaryloxy-2-hydroxypropylammine sulfonamide
Systematic Name (OpenEye OEToolkits)4-[(2~{S})-2-oxidanyl-3-(propan-2-ylamino)propoxy]benzenesulfonamide
FormulaC12 H20 N2 O4 S
Molecular Weight288.363
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(S(=O)(=O)N)ccc(cc1)OCC(CNC(C)C)O
SMILESCACTVS3.385CC(C)NC[CH](O)COc1ccc(cc1)[S](N)(=O)=O
SMILESOpenEye OEToolkits2.0.6CC(C)NCC(COc1ccc(cc1)S(=O)(=O)N)O
Canonical SMILESCACTVS3.385 CC(C)NC[C@H](O)COc1ccc(cc1)[S](N)(=O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)NC[C@@H](COc1ccc(cc1)S(=O)(=O)N)O
InChIInChI1.03 InChI=1S/C12H20N2O4S/c1-9(2)14-7-10(15)8-18-11-3-5-12(6-4-11)19(13,16)17/h3-6,9-10,14-15H,7-8H2,1-2H3,(H2,13,16,17)/t10-/m0/s1
InChIKeyInChI1.03 AWVJYQXSBBLZMK-JTQLQIEISA-N

Related Resource References

Resource NameReference
PubChem 134693730