[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 3-[[(2S)-2-methyl-1-piperidyl]sulfonyl]benzoate CAS Name: 3-[[(2S)-2-methyl-1-piperidinyl]sulfonyl]benzoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate Traditional Name: 3-[(2S)-2-methylpiperidino]sulfonylbenzoic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C21H30N2O5S MolecularWeight: 422.5383

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCCN1S(=O)(=O)C2=CC=CC(=C2)C(=O)OCC(=O)N3CCCCCC3

Isomeric SMILES

C[C@H]1CCCCN1S(=O)(=O)C2=CC=CC(=C2)C(=O)OCC(=O)N3CCCCCC3

InChI

InChI=1S/C21H30N2O5S/c1-17-9-4-7-14-23(17)29(26,27)19-11-8-10-18(15-19)21(25)28-16-20(24)22-12-5-2-3-6-13-22/h8,10-11,15,17H,2-7,9,12-14,16H2,1H3/t17-/m0/s1