ethyl 6-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]carbonylamino]hexanoate

Systemtic Name: ethyl 6-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]carbonylamino]hexanoate Openeye Name: ethyl 6-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]hexanoate CAS Name: 6-[[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-oxomethyl]amino]hexanoic acid ethyl ester IUPAC Name: ethyl 6-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]hexanoate Traditional Name: 6-[[4-(4-mesylbenzyl)-1,4-diazepane-1-carbonyl]amino]hexanoic acid ethyl ester Formula: C22H35N3O5S MolecularWeight: 453.5954

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCCCCNC(=O)N1CCCN(CC1)CC2=CC=C(C=C2)S(=O)(=O)C

Isomeric SMILES

CCOC(=O)CCCCCNC(=O)N1CCCN(CC1)CC2=CC=C(C=C2)S(=O)(=O)C

InChI

InChI=1S/C22H35N3O5S/c1-3-30-21(26)8-5-4-6-13-23-22(27)25-15-7-14-24(16-17-25)18-19-9-11-20(12-10-19)31(2,28)29/h9-12H,3-8,13-18H2,1-2H3,(H,23,27)