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

Systemtic Name: 3-[3-[2-azanylethyl-[(1-oxidanylidene-2H-isoquinolin-5-yl)sulfonyl]amino]propyl]benzoic acid Openeye Name: 3-[3-[2-aminoethyl-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]amino]propyl]benzoic acid CAS Name: 3-[3-[2-aminoethyl-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]amino]propyl]benzoic acid IUPAC Name: 3-[3-[2-aminoethyl-[(1-oxo-2H-isoquinolin-5-yl)sulfonyl]amino]propyl]benzoic acid Traditional Name: 3-[3-[2-aminoethyl-[(1-keto-2H-isoquinolin-5-yl)sulfonyl]amino]propyl]benzoic acid Formula: C21H23N3O5S MolecularWeight: 429.48942

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O5S/c22-10-13-24(12-3-5-15-4-1-6-16(14-15)21(26)27)30(28,29)19-8-2-7-18-17(19)9-11-23-20(18)25/h1-2,4,6-9,11,14H,3,5,10,12-13,22H2,(H,23,25)(H,26,27)