sodium 11-[2-(phenylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate hydrate

Systemtic Name: sodium 11-[2-(phenylsulfonylamino)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate hydrate Openeye Name: sodium 11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate hydrate CAS Name: sodium 11-[2-(benzenesulfonamido)ethylthio]-6,11-dihydrobenzo[c][1]benzoxepin-2-carboxylate hydrate IUPAC Name: sodium 11-[2-(benzenesulfonamido)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate hydrate Traditional Name: sodium 11-[2-(benzenesulfonamido)ethylthio]-6,11-dihydrobenzo[c][1]benzoxepin-2-carboxylate hydrate Formula: C23H22NNaO6S2 MolecularWeight: 495.54365

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC=CC=C2C(C3=C(O1)C=CC(=C3)C(=O)[O-])SCCNS(=O)(=O)C4=CC=CC=C4.O.[Na+]

Isomeric SMILES

C1C2=CC=CC=C2C(C3=C(O1)C=CC(=C3)C(=O)[O-])SCCNS(=O)(=O)C4=CC=CC=C4.O.[Na+]

InChI

InChI=1S/C23H21NO5S2.Na.H2O/c25-23(26)16-10-11-21-20(14-16)22(19-9-5-4-6-17(19)15-29-21)30-13-12-24-31(27,28)18-7-2-1-3-8-18;;/h1-11,14,22,24H,12-13,15H2,(H,25,26);;1H2/q;+1;/p-1