tert-butyl 3-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]sulfonylamino]benzoate

Systemtic Name: tert-butyl 3-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]sulfonylamino]benzoate Openeye Name: tert-butyl 3-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonylamino]benzoate CAS Name: 3-[[4-chloro-1-(diaminomethylideneamino)-7-isoquinolinyl]sulfonylamino]benzoic acid tert-butyl ester IUPAC Name: tert-butyl 3-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]benzoate Traditional Name: 3-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonylamino]benzoic acid tert-butyl ester Formula: C21H22ClN5O4S MolecularWeight: 475.94848

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1=CC(=CC=C1)NS(=O)(=O)C2=CC3=C(C=C2)C(=CN=C3N=C(N)N)Cl

Isomeric SMILES

CC(C)(C)OC(=O)C1=CC(=CC=C1)NS(=O)(=O)C2=CC3=C(C=C2)C(=CN=C3N=C(N)N)Cl

InChI

InChI=1S/C21H22ClN5O4S/c1-21(2,3)31-19(28)12-5-4-6-13(9-12)27-32(29,30)14-7-8-15-16(10-14)18(26-20(23)24)25-11-17(15)22/h4-11,27H,1-3H3,(H4,23,24,25,26)