2-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloranyl-quinazolin-2-yl]carbonylamino]ethanesulfonic acid

Systemtic Name: 2-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloranyl-quinazolin-2-yl]carbonylamino]ethanesulfonic acid Openeye Name: 2-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-quinazoline-2-carbonyl]amino]ethanesulfonic acid CAS Name: 2-[[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-2-quinazolinyl]-oxomethyl]amino]ethanesulfonic acid IUPAC Name: 2-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazoline-2-carbonyl]amino]ethanesulfonic acid Traditional Name: 2-[[6-chloro-4-(piperonylamino)quinazoline-2-carbonyl]amino]ethanesulfonic acid Formula: C19H17ClN4O6S MolecularWeight: 464.87948

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)CNC3=NC(=NC4=C3C=C(C=C4)Cl)C(=O)NCCS(=O)(=O)O

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)CNC3=NC(=NC4=C3C=C(C=C4)Cl)C(=O)NCCS(=O)(=O)O

InChI

InChI=1S/C19H17ClN4O6S/c20-12-2-3-14-13(8-12)17(22-9-11-1-4-15-16(7-11)30-10-29-15)24-18(23-14)19(25)21-5-6-31(26,27)28/h1-4,7-8H,5-6,9-10H2,(H,21,25)(H,22,23,24)(H,26,27,28)