2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]sulfonylamino]hexanoic acid

Systemtic Name: 2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]sulfonylamino]hexanoic acid Openeye Name: 2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]sulfonylamino]hexanoic acid CAS Name: 2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]sulfonylamino]hexanoic acid IUPAC Name: 2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]sulfonylamino]hexanoic acid Traditional Name: 2-[[4-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]sulfonylamino]hexanoic acid Formula: C21H21NO6S MolecularWeight: 415.45954

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)C#CC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CCCCC(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)C#CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C21H21NO6S/c1-2-3-4-18(21(23)24)22-29(25,26)17-10-7-15(8-11-17)5-6-16-9-12-19-20(13-16)28-14-27-19/h7-13,18,22H,2-4,14H2,1H3,(H,23,24)