[2-(4-bromophenyl)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-bromanyl-benzoate

Systemtic Name: [2-(4-bromophenyl)-2-oxidanylidene-ethyl] 3-(azepan-1-ylsulfonyl)-4-bromanyl-benzoate Openeye Name: [2-(4-bromophenyl)-2-oxo-ethyl] 3-(azepan-1-ylsulfonyl)-4-bromo-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-bromobenzoic acid [2-(4-bromophenyl)-2-oxoethyl] ester IUPAC Name: [2-(4-bromophenyl)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-bromobenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-bromo-benzoic acid [2-(4-bromophenyl)-2-keto-ethyl] ester Formula: C21H21Br2NO5S MolecularWeight: 559.26814

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OCC(=O)C3=CC=C(C=C3)Br)Br

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)OCC(=O)C3=CC=C(C=C3)Br)Br

InChI

InChI=1S/C21H21Br2NO5S/c22-17-8-5-15(6-9-17)19(25)14-29-21(26)16-7-10-18(23)20(13-16)30(27,28)24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12,14H2