1-(4-methoxyphenyl)sulfonyl-3-(phenylmethoxymethyl)-2,3,4,7-tetrahydroazepine-2-carboxylic acid

Systemtic Name: 1-(4-methoxyphenyl)sulfonyl-3-(phenylmethoxymethyl)-2,3,4,7-tetrahydroazepine-2-carboxylic acid Openeye Name: 3-(benzyloxymethyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic acid CAS Name: 1-(4-methoxyphenyl)sulfonyl-3-(phenylmethoxymethyl)-2,3,4,7-tetrahydroazepine-2-carboxylic acid IUPAC Name: 1-(4-methoxyphenyl)sulfonyl-3-(phenylmethoxymethyl)-2,3,4,7-tetrahydroazepine-2-carboxylic acid Traditional Name: 3-(benzoxymethyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic acid Formula: C22H25NO6S MolecularWeight: 431.502

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)S(=O)(=O)N2CC=CCC(C2C(=O)O)COCC3=CC=CC=C3

Isomeric SMILES

COC1=CC=C(C=C1)S(=O)(=O)N2CC=CCC(C2C(=O)O)COCC3=CC=CC=C3

InChI

InChI=1S/C22H25NO6S/c1-28-19-10-12-20(13-11-19)30(26,27)23-14-6-5-9-18(21(23)22(24)25)16-29-15-17-7-3-2-4-8-17/h2-8,10-13,18,21H,9,14-16H2,1H3,(H,24,25)