[(Z)-[[3-[(Z)-N-butylsulfonyloxy-C-cyano-carbonimidoyl]phenyl]-cyano-methylidene]amino] butane-1-sulfonate

Systemtic Name: [(Z)-[[3-[(Z)-N-butylsulfonyloxy-C-cyano-carbonimidoyl]phenyl]-cyano-methylidene]amino] butane-1-sulfonate Openeye Name: [(Z)-[[3-[(Z)-N-butylsulfonyloxy-C-cyano-carbonimidoyl]phenyl]-cyano-methylene]amino] butane-1-sulfonate CAS Name: 1-butanesulfonic acid IUPAC Name: [(Z)-[[3-[(Z)-N-butylsulfonyloxy-C-cyanocarbonimidoyl]phenyl]-cyanomethylidene]amino] butane-1-sulfonate Traditional Name: butane-1-sulfonic acid [(Z)-[[3-[(Z)-N-butylsulfonyloxy-C-cyano-carbonimidoyl]phenyl]-cyano-methylene]amino] ester Formula: C18H22N4O6S2 MolecularWeight: 454.52048

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Descriptors Computed from Structure

Canonical SMILES:

CCCCS(=O)(=O)ON=C(C#N)C1=CC(=CC=C1)C(=NOS(=O)(=O)CCCC)C#N

Isomeric SMILES

CCCCS(=O)(=O)O/N=C(\C#N)/C1=CC(=CC=C1)/C(=N/OS(=O)(=O)CCCC)/C#N

InChI

InChI=1S/C18H22N4O6S2/c1-3-5-10-29(23,24)27-21-17(13-19)15-8-7-9-16(12-15)18(14-20)22-28-30(25,26)11-6-4-2/h7-9,12H,3-6,10-11H2,1-2H3/b21-17+,22-18+