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

Systemtic Name: methyl 1-[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]sulfonylazetidine-3-carboxylate Openeye Name: methyl 1-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonyl]azetidine-3-carboxylate CAS Name: 1-[[4-chloro-1-(diaminomethylideneamino)-7-isoquinolinyl]sulfonyl]-3-azetidinecarboxylic acid methyl ester IUPAC Name: methyl 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 methyl ester Formula: C15H16ClN5O4S MolecularWeight: 397.83664

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H16ClN5O4S/c1-25-14(22)8-6-21(7-8)26(23,24)9-2-3-10-11(4-9)13(20-15(17)18)19-5-12(10)16/h2-5,8H,6-7H2,1H3,(H4,17,18,19,20)