5-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]sulfonyl-2-chloranyl-3-fluoranyl-benzoic acid

Systemtic Name: 5-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]sulfonyl-2-chloranyl-3-fluoranyl-benzoic acid Openeye Name: 5-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]sulfonyl-2-chloro-3-fluoro-benzoic acid CAS Name: 5-[[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]sulfonyl]-2-chloro-3-fluorobenzoic acid IUPAC Name: 5-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]sulfonyl-2-chloro-3-fluorobenzoic acid Traditional Name: 5-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]sulfonyl-2-chloro-3-fluoro-benzoic acid Formula: C21H21ClFN5O6S MolecularWeight: 525.937743

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)S(=O)(=O)C4=CC(=C(C(=C4)C(=O)O)Cl)F)N)OC

Isomeric SMILES

COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)S(=O)(=O)C4=CC(=C(C(=C4)C(=O)O)Cl)F)N)OC

InChI

InChI=1S/C21H21ClFN5O6S/c1-33-16-9-12-15(10-17(16)34-2)25-21(26-19(12)24)27-3-5-28(6-4-27)35(31,32)11-7-13(20(29)30)18(22)14(23)8-11/h7-10H,3-6H2,1-2H3,(H,29,30)(H2,24,25,26)