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

Systemtic Name: [2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [2-(1-ethyl-2,5-dimethyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [2-(1-ethyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C23H30N2O5S MolecularWeight: 446.5597

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=CC(=C1C)C(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3)C

Isomeric SMILES

CCN1C(=CC(=C1C)C(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3)C

InChI

InChI=1S/C23H30N2O5S/c1-4-25-17(2)15-21(18(25)3)22(26)16-30-23(27)19-9-11-20(12-10-19)31(28,29)24-13-7-5-6-8-14-24/h9-12,15H,4-8,13-14,16H2,1-3H3