ethyl 4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate

Systemtic Name: ethyl 4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate Openeye Name: ethyl 4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate CAS Name: 4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate Traditional Name: 4-[[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]sulfonyl]benzoic acid ethyl ester Formula: C21H25FN2O4S MolecularWeight: 420.497603

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)CC3=CC=C(C=C3)F

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)CC3=CC=C(C=C3)F

InChI

InChI=1S/C21H25FN2O4S/c1-2-28-21(25)18-6-10-20(11-7-18)29(26,27)24-13-3-12-23(14-15-24)16-17-4-8-19(22)9-5-17/h4-11H,2-3,12-16H2,1H3