(phenylmethyl) 2-[4-(4-bromanyl-2-ethyl-phenyl)sulfonyl-1,4-diazepan-1-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[4-(4-bromanyl-2-ethyl-phenyl)sulfonyl-1,4-diazepan-1-yl]ethanoate Openeye Name: benzyl 2-[4-(4-bromo-2-ethyl-phenyl)sulfonyl-1,4-diazepan-1-yl]acetate CAS Name: 2-[4-(4-bromo-2-ethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-(4-bromo-2-ethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetate Traditional Name: 2-[4-(4-bromo-2-ethyl-phenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid benzyl ester Formula: C22H27BrN2O4S MolecularWeight: 495.42978

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=CC(=C1)Br)S(=O)(=O)N2CCCN(CC2)CC(=O)OCC3=CC=CC=C3

Isomeric SMILES

CCC1=C(C=CC(=C1)Br)S(=O)(=O)N2CCCN(CC2)CC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C22H27BrN2O4S/c1-2-19-15-20(23)9-10-21(19)30(27,28)25-12-6-11-24(13-14-25)16-22(26)29-17-18-7-4-3-5-8-18/h3-5,7-10,15H,2,6,11-14,16-17H2,1H3