(phenylmethyl) 2-[4-(5-chloranyl-2-methoxy-phenyl)sulfonyl-1,4-diazepan-1-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[4-(5-chloranyl-2-methoxy-phenyl)sulfonyl-1,4-diazepan-1-yl]ethanoate Openeye Name: benzyl 2-[4-(5-chloro-2-methoxy-phenyl)sulfonyl-1,4-diazepan-1-yl]acetate CAS Name: 2-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-(5-chloro-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]acetate Traditional Name: 2-[4-(5-chloro-2-methoxy-phenyl)sulfonyl-1,4-diazepan-1-yl]acetic acid benzyl ester Formula: C21H25ClN2O5S MolecularWeight: 452.9516

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)Cl)S(=O)(=O)N2CCCN(CC2)CC(=O)OCC3=CC=CC=C3

Isomeric SMILES

COC1=C(C=C(C=C1)Cl)S(=O)(=O)N2CCCN(CC2)CC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C21H25ClN2O5S/c1-28-19-9-8-18(22)14-20(19)30(26,27)24-11-5-10-23(12-13-24)15-21(25)29-16-17-6-3-2-4-7-17/h2-4,6-9,14H,5,10-13,15-16H2,1H3