ethyl 3-bromanyl-4-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate

Systemtic Name: ethyl 3-bromanyl-4-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate Openeye Name: ethyl 3-bromo-4-[[4-(p-tolylmethyl)-1,4-diazepan-1-yl]sulfonyl]benzoate CAS Name: 3-bromo-4-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 3-bromo-4-[[4-[(4-methylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate Traditional Name: 3-bromo-4-[[4-(4-methylbenzyl)-1,4-diazepan-1-yl]sulfonyl]benzoic acid ethyl ester Formula: C22H27BrN2O4S MolecularWeight: 495.42978

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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)C)Br

Isomeric SMILES

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

InChI

InChI=1S/C22H27BrN2O4S/c1-3-29-22(26)19-9-10-21(20(23)15-19)30(27,28)25-12-4-11-24(13-14-25)16-18-7-5-17(2)6-8-18/h5-10,15H,3-4,11-14,16H2,1-2H3