3-[[2-[(1-azanylisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxy-phenyl)ethanoyl]sulfamoyl]benzoic acid

Systemtic Name: 3-[[2-[(1-azanylisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxy-phenyl)ethanoyl]sulfamoyl]benzoic acid Openeye Name: 3-[[2-[(1-amino-6-isoquinolyl)amino]-2-(3-ethoxy-4-isopropoxy-phenyl)acetyl]sulfamoyl]benzoic acid CAS Name: 3-[[2-[(1-amino-6-isoquinolinyl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-1-oxoethyl]sulfamoyl]benzoic acid IUPAC Name: 3-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]sulfamoyl]benzoic acid Traditional Name: 3-[[2-[(1-amino-6-isoquinolyl)amino]-2-(3-ethoxy-4-isopropoxy-phenyl)acetyl]sulfamoyl]benzoic acid Formula: C29H30N4O7S MolecularWeight: 578.6361

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C(C(=O)NS(=O)(=O)C2=CC=CC(=C2)C(=O)O)NC3=CC4=C(C=C3)C(=NC=C4)N)OC(C)C

Isomeric SMILES

CCOC1=C(C=CC(=C1)C(C(=O)NS(=O)(=O)C2=CC=CC(=C2)C(=O)O)NC3=CC4=C(C=C3)C(=NC=C4)N)OC(C)C

InChI

InChI=1S/C29H30N4O7S/c1-4-39-25-16-19(8-11-24(25)40-17(2)3)26(32-21-9-10-23-18(14-21)12-13-31-27(23)30)28(34)33-41(37,38)22-7-5-6-20(15-22)29(35)36/h5-17,26,32H,4H2,1-3H3,(H2,30,31)(H,33,34)(H,35,36)