methyl 3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]benzoate

Systemtic Name: methyl 3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]benzoate Openeye Name: methyl 3-[[4-(2-thienylmethyl)-1,4-diazepan-1-yl]sulfonyl]benzoate CAS Name: 3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]sulfonyl]benzoate Traditional Name: 3-[[4-(2-thenyl)-1,4-diazepan-1-yl]sulfonyl]benzoic acid methyl ester Formula: C18H22N2O4S2 MolecularWeight: 394.50828

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCCN(CC2)CC3=CC=CS3

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCCN(CC2)CC3=CC=CS3

InChI

InChI=1S/C18H22N2O4S2/c1-24-18(21)15-5-2-7-17(13-15)26(22,23)20-9-4-8-19(10-11-20)14-16-6-3-12-25-16/h2-3,5-7,12-13H,4,8-11,14H2,1H3