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

Systemtic Name: tert-butyl 2-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]sulfonylamino]ethanoate Openeye Name: tert-butyl 2-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonylamino]acetate CAS Name: 2-[[4-chloro-1-(diaminomethylideneamino)-7-isoquinolinyl]sulfonylamino]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]acetate Traditional Name: 2-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonylamino]acetic acid tert-butyl ester Formula: C16H20ClN5O4S MolecularWeight: 413.8791

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H20ClN5O4S/c1-16(2,3)26-13(23)8-21-27(24,25)9-4-5-10-11(6-9)14(22-15(18)19)20-7-12(10)17/h4-7,21H,8H2,1-3H3,(H4,18,19,20,22)