tert-butyl 2-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]sulfonyl-phenyl-amino]ethanoate

Systemtic Name: tert-butyl 2-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]sulfonyl-phenyl-amino]ethanoate Openeye Name: tert-butyl 2-[N-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonyl]anilino]acetate CAS Name: 2-[N-[[4-chloro-1-(diaminomethylideneamino)-7-isoquinolinyl]sulfonyl]anilino]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-(N-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylanilino)acetate Traditional Name: 2-[N-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonyl]anilino]acetic acid tert-butyl ester Formula: C22H24ClN5O4S MolecularWeight: 489.97506

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H24ClN5O4S/c1-22(2,3)32-19(29)13-28(14-7-5-4-6-8-14)33(30,31)15-9-10-16-17(11-15)20(27-21(24)25)26-12-18(16)23/h4-12H,13H2,1-3H3,(H4,24,25,26,27)