methyl 4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylbenzoate

Systemtic Name: methyl 4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylbenzoate Openeye Name: methyl 4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylbenzoate CAS Name: 4-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-pyrrolidinyl]sulfonyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylbenzoate Traditional Name: 4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidino]sulfonylbenzoic acid methyl ester Formula: C21H23NO6S MolecularWeight: 417.47542

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCCC2C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCC[C@H]2C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C21H23NO6S/c1-26-21(23)15-5-8-17(9-6-15)29(24,25)22-11-2-4-18(22)16-7-10-19-20(14-16)28-13-3-12-27-19/h5-10,14,18H,2-4,11-13H2,1H3/t18-/m0/s1