phenyl 4-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)-4-oxidanylidene-butyl]piperazine-1-sulfonate

Systemtic Name: phenyl 4-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)-4-oxidanylidene-butyl]piperazine-1-sulfonate Openeye Name: phenyl 4-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)-4-oxo-butyl]piperazine-1-sulfonate CAS Name: 4-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)-4-oxobutyl]-1-piperazinesulfonic acid phenyl ester IUPAC Name: phenyl 4-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)-4-oxobutyl]piperazine-1-sulfonate Traditional Name: 4-[4-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)-4-keto-butyl]piperazine-1-sulfonic acid phenyl ester Formula: C28H31N3O4S2 MolecularWeight: 537.69344

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCCC(=O)NC2C3=CC=CC=C3CSC4=CC=CC=C24)S(=O)(=O)OC5=CC=CC=C5

Isomeric SMILES

C1CN(CCN1CCCC(=O)NC2C3=CC=CC=C3CSC4=CC=CC=C24)S(=O)(=O)OC5=CC=CC=C5

InChI

InChI=1S/C28H31N3O4S2/c32-27(29-28-24-12-5-4-9-22(24)21-36-26-14-7-6-13-25(26)28)15-8-16-30-17-19-31(20-18-30)37(33,34)35-23-10-2-1-3-11-23/h1-7,9-14,28H,8,15-21H2,(H,29,32)