methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate

Systemtic Name: methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate Openeye Name: methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate CAS Name: 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzoic acid methyl ester IUPAC Name: methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate Traditional Name: 2-[[4-(4-mesylbenzyl)-1,4-diazepan-1-yl]sulfonyl]benzoic acid methyl ester Formula: C21H26N2O6S2 MolecularWeight: 466.57094

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1S(=O)(=O)N2CCCN(CC2)CC3=CC=C(C=C3)S(=O)(=O)C

Isomeric SMILES

COC(=O)C1=CC=CC=C1S(=O)(=O)N2CCCN(CC2)CC3=CC=C(C=C3)S(=O)(=O)C

InChI

InChI=1S/C21H26N2O6S2/c1-29-21(24)19-6-3-4-7-20(19)31(27,28)23-13-5-12-22(14-15-23)16-17-8-10-18(11-9-17)30(2,25)26/h3-4,6-11H,5,12-16H2,1-2H3