3-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]sulfonylamino]-4-methoxy-benzoic acid

Systemtic Name: 3-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]sulfonylamino]-4-methoxy-benzoic acid Openeye Name: 3-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonylamino]-4-methoxy-benzoic acid CAS Name: 3-[[4-chloro-1-(diaminomethylideneamino)-7-isoquinolinyl]sulfonylamino]-4-methoxybenzoic acid IUPAC Name: 3-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-4-methoxybenzoic acid Traditional Name: 3-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonylamino]-4-methoxy-benzoic acid Formula: C18H16ClN5O5S MolecularWeight: 449.86814

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)O)NS(=O)(=O)C2=CC3=C(C=C2)C(=CN=C3N=C(N)N)Cl

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)O)NS(=O)(=O)C2=CC3=C(C=C2)C(=CN=C3N=C(N)N)Cl

InChI

InChI=1S/C18H16ClN5O5S/c1-29-15-5-2-9(17(25)26)6-14(15)24-30(27,28)10-3-4-11-12(7-10)16(23-18(20)21)22-8-13(11)19/h2-8,24H,1H3,(H,25,26)(H4,20,21,22,23)