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

Systemtic Name: tert-butyl 3-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]sulfonylamino]propanoate Openeye Name: tert-butyl 3-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonylamino]propanoate CAS Name: 3-[[4-chloro-1-(diaminomethylideneamino)-7-isoquinolinyl]sulfonylamino]propanoic acid tert-butyl ester IUPAC Name: tert-butyl 3-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]propanoate Traditional Name: 3-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonylamino]propionic acid tert-butyl ester Formula: C17H22ClN5O4S MolecularWeight: 427.90568

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H22ClN5O4S/c1-17(2,3)27-14(24)6-7-22-28(25,26)10-4-5-11-12(8-10)15(23-16(19)20)21-9-13(11)18/h4-5,8-9,22H,6-7H2,1-3H3,(H4,19,20,21,23)