3-[3-[3-azanylpropyl-[(1-oxidanylidene-2H-isoquinolin-5-yl)sulfonyl]amino]propyl]benzoic acid

Systemtic Name: 3-[3-[3-azanylpropyl-[(1-oxidanylidene-2H-isoquinolin-5-yl)sulfonyl]amino]propyl]benzoic acid Openeye Name: 3-[3-[3-aminopropyl-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]amino]propyl]benzoic acid CAS Name: 3-[3-[3-aminopropyl-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]amino]propyl]benzoic acid IUPAC Name: 3-[3-[3-aminopropyl-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]amino]propyl]benzoic acid Traditional Name: 3-[3-[3-aminopropyl-[(1-keto-2H-isoquinolin-5-yl)sulfonyl]amino]propyl]benzoic acid Formula: C22H25N3O5S MolecularWeight: 443.516

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CCCN(CCCN)S(=O)(=O)C2=CC=CC3=C2C=CNC3=O)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)CCCN(CCCN)S(=O)(=O)C2=CC=CC3=C2C=CNC3=O)C(=O)O

InChI

InChI=1S/C22H25N3O5S/c23-11-4-14-25(13-3-6-16-5-1-7-17(15-16)22(27)28)31(29,30)20-9-2-8-19-18(20)10-12-24-21(19)26/h1-2,5,7-10,12,15H,3-4,6,11,13-14,23H2,(H,24,26)(H,27,28)