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

Systemtic Name: [2-oxidanylidene-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [2-oxo-2-(1,2,5-trimethyl-3-pyrrolyl)ethyl] ester IUPAC Name: [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [2-keto-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] ester Formula: C22H28N2O5S MolecularWeight: 432.53312

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C)C)C(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=CC(=C(N1C)C)C(=O)COC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C22H28N2O5S/c1-16-14-20(17(2)23(16)3)21(25)15-29-22(26)18-8-10-19(11-9-18)30(27,28)24-12-6-4-5-7-13-24/h8-11,14H,4-7,12-13,15H2,1-3H3