methyl 1-[5-(azepan-1-ylsulfonyl)-2-methyl-phenyl]carbonylpiperidine-4-carboxylate

Systemtic Name: methyl 1-[5-(azepan-1-ylsulfonyl)-2-methyl-phenyl]carbonylpiperidine-4-carboxylate Openeye Name: methyl 1-[5-(azepan-1-ylsulfonyl)-2-methyl-benzoyl]piperidine-4-carboxylate CAS Name: 1-[[5-(1-azepanylsulfonyl)-2-methylphenyl]-oxomethyl]-4-piperidinecarboxylic acid methyl ester IUPAC Name: methyl 1-[5-(azepan-1-ylsulfonyl)-2-methylbenzoyl]piperidine-4-carboxylate Traditional Name: 1-[5-(azepan-1-ylsulfonyl)-2-methyl-benzoyl]isonipecotic acid methyl ester Formula: C21H30N2O5S MolecularWeight: 422.5383

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)C(=O)N3CCC(CC3)C(=O)OC

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)C(=O)N3CCC(CC3)C(=O)OC

InChI

InChI=1S/C21H30N2O5S/c1-16-7-8-18(29(26,27)23-11-5-3-4-6-12-23)15-19(16)20(24)22-13-9-17(10-14-22)21(25)28-2/h7-8,15,17H,3-6,9-14H2,1-2H3