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

Systemtic Name: 4-[(E)-3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]prop-1-enyl]benzoic acid Openeye Name: 4-[(E)-3-[2-(5-isoquinolylsulfonylamino)ethylamino]prop-1-enyl]benzoic acid CAS Name: 4-[(E)-3-[2-(5-isoquinolinylsulfonylamino)ethylamino]prop-1-enyl]benzoic acid IUPAC Name: 4-[(E)-3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]prop-1-enyl]benzoic acid Traditional Name: 4-[(E)-3-[2-(5-isoquinolylsulfonylamino)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=C2)C(=C1)S(=O)(=O)NCCNCC=CC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNC/C=C/C3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C21H21N3O4S/c25-21(26)17-8-6-16(7-9-17)3-2-11-22-13-14-24-29(27,28)20-5-1-4-18-15-23-12-10-19(18)20/h1-10,12,15,22,24H,11,13-14H2,(H,25,26)/b3-2+