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

Systemtic Name: methyl 4-[(E)-3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]prop-1-enyl]benzoate Openeye Name: methyl 4-[(E)-3-[2-(5-isoquinolylsulfonylamino)ethylamino]prop-1-enyl]benzoate CAS Name: 4-[(E)-3-[2-(5-isoquinolinylsulfonylamino)ethylamino]prop-1-enyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(E)-3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]prop-1-enyl]benzoate Traditional Name: 4-[(E)-3-[2-(5-isoquinolylsulfonylamino)ethylamino]prop-1-enyl]benzoic acid methyl ester Formula: C22H23N3O4S MolecularWeight: 425.50072

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C=CCNCCNS(=O)(=O)C2=CC=CC3=C2C=CN=C3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)/C=C/CNCCNS(=O)(=O)C2=CC=CC3=C2C=CN=C3

InChI

InChI=1S/C22H23N3O4S/c1-29-22(26)18-9-7-17(8-10-18)4-3-12-23-14-15-25-30(27,28)21-6-2-5-19-16-24-13-11-20(19)21/h2-11,13,16,23,25H,12,14-15H2,1H3/b4-3+