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

Systemtic Name: (6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-[(4-acetamidophenyl)sulfonyl-methyl-amino]ethanoate Openeye Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 2-[(4-acetamidophenyl)sulfonyl-methyl-amino]acetate CAS Name: 2-[(4-acetamidophenyl)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-acetamidophenyl)sulfonyl-methylamino]acetate Traditional Name: 2-[(4-acetamidophenyl)sulfonyl-methyl-amino]acetic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester Formula: C21H23ClN2O7S MolecularWeight: 482.93452

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N(C)CC(=O)OCC2=CC3=C(C(=C2)Cl)OCCCO3

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N(C)CC(=O)OCC2=CC3=C(C(=C2)Cl)OCCCO3

InChI

InChI=1S/C21H23ClN2O7S/c1-14(25)23-16-4-6-17(7-5-16)32(27,28)24(2)12-20(26)31-13-15-10-18(22)21-19(11-15)29-8-3-9-30-21/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,23,25)