tert-butyl 2-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]sulfonylamino]propanoate

Systemtic Name: tert-butyl 2-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]sulfonylamino]propanoate Openeye Name: tert-butyl 2-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonylamino]propanoate CAS Name: 2-[[4-chloro-1-(diaminomethylideneamino)-7-isoquinolinyl]sulfonylamino]propanoic acid tert-butyl ester IUPAC Name: tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]propanoate Traditional Name: 2-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonylamino]propionic acid tert-butyl ester Formula: C17H22ClN5O4S MolecularWeight: 427.90568

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)OC(C)(C)C)NS(=O)(=O)C1=CC2=C(C=C1)C(=CN=C2N=C(N)N)Cl

Isomeric SMILES

CC(C(=O)OC(C)(C)C)NS(=O)(=O)C1=CC2=C(C=C1)C(=CN=C2N=C(N)N)Cl

InChI

InChI=1S/C17H22ClN5O4S/c1-9(15(24)27-17(2,3)4)23-28(25,26)10-5-6-11-12(7-10)14(22-16(19)20)21-8-13(11)18/h5-9,23H,1-4H3,(H4,19,20,21,22)