4-[(E)-3-[2-(5-sulfamoylisoquinolin-1-yl)ethylamino]prop-1-enyl]benzoic acid

Systemtic Name: 4-[(E)-3-[2-(5-sulfamoylisoquinolin-1-yl)ethylamino]prop-1-enyl]benzoic acid Openeye Name: 4-[(E)-3-[2-(5-sulfamoyl-1-isoquinolyl)ethylamino]prop-1-enyl]benzoic acid CAS Name: 4-[(E)-3-[2-(5-sulfamoyl-1-isoquinolinyl)ethylamino]prop-1-enyl]benzoic acid IUPAC Name: 4-[(E)-3-[2-(5-sulfamoylisoquinolin-1-yl)ethylamino]prop-1-enyl]benzoic acid Traditional Name: 4-[(E)-3-[2-(5-sulfamoyl-1-isoquinolyl)ethylamino]prop-1-enyl]benzoic acid Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=CN=C2CCNCC=CC3=CC=C(C=C3)C(=O)O)C(=C1)S(=O)(=O)N

Isomeric SMILES

C1=CC2=C(C=CN=C2CCNC/C=C/C3=CC=C(C=C3)C(=O)O)C(=C1)S(=O)(=O)N

InChI

InChI=1S/C21H21N3O4S/c22-29(27,28)20-5-1-4-17-18(20)10-14-24-19(17)11-13-23-12-2-3-15-6-8-16(9-7-15)21(25)26/h1-10,14,23H,11-13H2,(H,25,26)(H2,22,27,28)/b3-2+