3-[3-[2-azanylethyl-(4-methylisoquinolin-5-yl)sulfonyl-amino]propyl]benzoic acid

Systemtic Name: 3-[3-[2-azanylethyl-(4-methylisoquinolin-5-yl)sulfonyl-amino]propyl]benzoic acid Openeye Name: 3-[3-[2-aminoethyl-[(4-methyl-5-isoquinolyl)sulfonyl]amino]propyl]benzoic acid CAS Name: 3-[3-[2-aminoethyl-[(4-methyl-5-isoquinolinyl)sulfonyl]amino]propyl]benzoic acid IUPAC Name: 3-[3-[2-aminoethyl-(4-methylisoquinolin-5-yl)sulfonylamino]propyl]benzoic acid Traditional Name: 3-[3-[2-aminoethyl-[(4-methyl-5-isoquinolyl)sulfonyl]amino]propyl]benzoic acid Formula: C22H25N3O4S MolecularWeight: 427.5166

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=CN=C1)C=CC=C2S(=O)(=O)N(CCCC3=CC=CC(=C3)C(=O)O)CCN

Isomeric SMILES

CC1=C2C(=CN=C1)C=CC=C2S(=O)(=O)N(CCCC3=CC=CC(=C3)C(=O)O)CCN

InChI

InChI=1S/C22H25N3O4S/c1-16-14-24-15-19-8-3-9-20(21(16)19)30(28,29)25(12-10-23)11-4-6-17-5-2-7-18(13-17)22(26)27/h2-3,5,7-9,13-15H,4,6,10-12,23H2,1H3,(H,26,27)