(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate

Systemtic Name: (6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate Openeye Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(p-tolylsulfonylamino)propanoate CAS Name: 3-[(4-methylphenyl)sulfonylamino]propanoic 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 3-[(4-methylphenyl)sulfonylamino]propanoate Traditional Name: 3-(tosylamino)propionic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester Formula: C20H22ClNO6S MolecularWeight: 439.90978

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)NCCC(=O)OCC2=CC3=C(C(=C2)Cl)OCCCO3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)NCCC(=O)OCC2=CC3=C(C(=C2)Cl)OCCCO3

InChI

InChI=1S/C20H22ClNO6S/c1-14-3-5-16(6-4-14)29(24,25)22-8-7-19(23)28-13-15-11-17(21)20-18(12-15)26-9-2-10-27-20/h3-6,11-12,22H,2,7-10,13H2,1H3