ethyl 1-[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]sulfonylazetidine-3-carboxylate

Systemtic Name: ethyl 1-[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]sulfonylazetidine-3-carboxylate Openeye Name: ethyl 1-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonyl]azetidine-3-carboxylate CAS Name: 1-[[4-chloro-1-(diaminomethylideneamino)-7-isoquinolinyl]sulfonyl]-3-azetidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylazetidine-3-carboxylate Traditional Name: 1-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonyl]azetidine-3-carboxylic acid ethyl ester Formula: C16H18ClN5O4S MolecularWeight: 411.86322

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CN(C1)S(=O)(=O)C2=CC3=C(C=C2)C(=CN=C3N=C(N)N)Cl

Isomeric SMILES

CCOC(=O)C1CN(C1)S(=O)(=O)C2=CC3=C(C=C2)C(=CN=C3N=C(N)N)Cl

InChI

InChI=1S/C16H18ClN5O4S/c1-2-26-15(23)9-7-22(8-9)27(24,25)10-3-4-11-12(5-10)14(21-16(18)19)20-6-13(11)17/h3-6,9H,2,7-8H2,1H3,(H4,18,19,20,21)