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

Systemtic Name: tert-butyl 2-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]sulfonyl-methyl-amino]ethanoate Openeye Name: tert-butyl 2-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonyl-methyl-amino]acetate CAS Name: 2-[[4-chloro-1-(diaminomethylideneamino)-7-isoquinolinyl]sulfonyl-methylamino]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-methylamino]acetate Traditional Name: 2-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonyl-methyl-amino]acetic acid tert-butyl ester Formula: C17H22ClN5O4S MolecularWeight: 427.90568

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC(C)(C)OC(=O)CN(C)S(=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)9-23(4)28(25,26)10-5-6-11-12(7-10)15(22-16(19)20)21-8-13(11)18/h5-8H,9H2,1-4H3,(H4,19,20,21,22)