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

Systemtic Name: 3-[3-[3-azanylpropyl-(4-methylisoquinolin-5-yl)sulfonyl-amino]propyl]benzoic acid Openeye Name: 3-[3-[3-aminopropyl-[(4-methyl-5-isoquinolyl)sulfonyl]amino]propyl]benzoic acid CAS Name: 3-[3-[3-aminopropyl-[(4-methyl-5-isoquinolinyl)sulfonyl]amino]propyl]benzoic acid IUPAC Name: 3-[3-[3-aminopropyl-(4-methylisoquinolin-5-yl)sulfonylamino]propyl]benzoic acid Traditional Name: 3-[3-[3-aminopropyl-[(4-methyl-5-isoquinolyl)sulfonyl]amino]propyl]benzoic acid Formula: C23H27N3O4S MolecularWeight: 441.54318

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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)CCCN

Isomeric SMILES

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

InChI

InChI=1S/C23H27N3O4S/c1-17-15-25-16-20-9-3-10-21(22(17)20)31(29,30)26(13-5-11-24)12-4-7-18-6-2-8-19(14-18)23(27)28/h2-3,6,8-10,14-16H,4-5,7,11-13,24H2,1H3,(H,27,28)