3-[3-[3-azanylpropyl(isoquinolin-5-ylsulfonyl)amino]propyl]benzoic acid

Systemtic Name: 3-[3-[3-azanylpropyl(isoquinolin-5-ylsulfonyl)amino]propyl]benzoic acid Openeye Name: 3-[3-[3-aminopropyl(5-isoquinolylsulfonyl)amino]propyl]benzoic acid CAS Name: 3-[3-[3-aminopropyl(5-isoquinolinylsulfonyl)amino]propyl]benzoic acid IUPAC Name: 3-[3-[3-aminopropyl(isoquinolin-5-ylsulfonyl)amino]propyl]benzoic acid Traditional Name: 3-[3-[3-aminopropyl(5-isoquinolylsulfonyl)amino]propyl]benzoic acid Formula: C22H25N3O4S MolecularWeight: 427.5166

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CCCN(CCCN)S(=O)(=O)C2=CC=CC3=C2C=CN=C3)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)CCCN(CCCN)S(=O)(=O)C2=CC=CC3=C2C=CN=C3)C(=O)O

InChI

InChI=1S/C22H25N3O4S/c23-11-4-14-25(13-3-6-17-5-1-7-18(15-17)22(26)27)30(28,29)21-9-2-8-19-16-24-12-10-20(19)21/h1-2,5,7-10,12,15-16H,3-4,6,11,13-14,23H2,(H,26,27)