(phenylmethyl) 4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane-1-carboxylate

Systemtic Name: (phenylmethyl) 4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane-1-carboxylate Openeye Name: benzyl 4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane-1-carboxylate CAS Name: 4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane-1-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane-1-carboxylate Traditional Name: 4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane-1-carboxylic acid benzyl ester Formula: C21H20F6N2O4S MolecularWeight: 510.449919

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)S(=O)(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(=O)OCC3=CC=CC=C3

Isomeric SMILES

C1CN(CCN(C1)S(=O)(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C21H20F6N2O4S/c22-20(23,24)16-11-17(21(25,26)27)13-18(12-16)34(31,32)29-8-4-7-28(9-10-29)19(30)33-14-15-5-2-1-3-6-15/h1-3,5-6,11-13H,4,7-10,14H2