ethyl (3S)-1-[4-(azepan-1-ylsulfonyl)phenyl]carbonylpiperidine-3-carboxylate

Systemtic Name: ethyl (3S)-1-[4-(azepan-1-ylsulfonyl)phenyl]carbonylpiperidine-3-carboxylate Openeye Name: ethyl (3S)-1-[4-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxylate CAS Name: (3S)-1-[[4-(1-azepanylsulfonyl)phenyl]-oxomethyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[4-(azepan-1-ylsulfonyl)benzoyl]piperidine-3-carboxylate Traditional Name: (3S)-1-[4-(azepan-1-ylsulfonyl)benzoyl]nipecotic acid ethyl ester Formula: C21H30N2O5S MolecularWeight: 422.5383

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCCN(C1)C(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CCOC(=O)[C@H]1CCCN(C1)C(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C21H30N2O5S/c1-2-28-21(25)18-8-7-13-22(16-18)20(24)17-9-11-19(12-10-17)29(26,27)23-14-5-3-4-6-15-23/h9-12,18H,2-8,13-16H2,1H3/t18-/m0/s1