[2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-oxo-ethyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [2-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [2-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C27H30N2O5S MolecularWeight: 494.6025

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)COC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCCCC4

Isomeric SMILES

CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)COC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCCCC4

InChI

InChI=1S/C27H30N2O5S/c1-20-18-25(21(2)29(20)23-10-6-5-7-11-23)26(30)19-34-27(31)22-12-14-24(15-13-22)35(32,33)28-16-8-3-4-9-17-28/h5-7,10-15,18H,3-4,8-9,16-17,19H2,1-2H3