(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-[(4-ethanoylphenyl)sulfonyl-methyl-amino]ethanoate

Systemtic Name: (6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-[(4-ethanoylphenyl)sulfonyl-methyl-amino]ethanoate Openeye Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methyl-amino]acetate CAS Name: 2-[(4-acetylphenyl)sulfonyl-methylamino]acetic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester IUPAC Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-[(4-acetylphenyl)sulfonyl-methylamino]acetate Traditional Name: 2-[(4-acetylphenyl)sulfonyl-methyl-amino]acetic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester Formula: C21H22ClNO7S MolecularWeight: 467.91988

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC=C(C=C1)S(=O)(=O)N(C)CC(=O)OCC2=CC3=C(C(=C2)Cl)OCCCO3

Isomeric SMILES

CC(=O)C1=CC=C(C=C1)S(=O)(=O)N(C)CC(=O)OCC2=CC3=C(C(=C2)Cl)OCCCO3

InChI

InChI=1S/C21H22ClNO7S/c1-14(24)16-4-6-17(7-5-16)31(26,27)23(2)12-20(25)30-13-15-10-18(22)21-19(11-15)28-8-3-9-29-21/h4-7,10-11H,3,8-9,12-13H2,1-2H3