methyl 2-[[4-(2-oxidanylidene-2-phenylazanyl-ethyl)-1,4-diazepan-1-yl]sulfonyl]benzoate

Systemtic Name: methyl 2-[[4-(2-oxidanylidene-2-phenylazanyl-ethyl)-1,4-diazepan-1-yl]sulfonyl]benzoate Openeye Name: methyl 2-[[4-(2-anilino-2-oxo-ethyl)-1,4-diazepan-1-yl]sulfonyl]benzoate CAS Name: 2-[[4-(2-anilino-2-oxoethyl)-1,4-diazepan-1-yl]sulfonyl]benzoic acid methyl ester IUPAC Name: methyl 2-[[4-(2-anilino-2-oxoethyl)-1,4-diazepan-1-yl]sulfonyl]benzoate Traditional Name: 2-[[4-(2-anilino-2-keto-ethyl)-1,4-diazepan-1-yl]sulfonyl]benzoic acid methyl ester Formula: C21H25N3O5S MolecularWeight: 431.5053

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1S(=O)(=O)N2CCCN(CC2)CC(=O)NC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=CC=CC=C1S(=O)(=O)N2CCCN(CC2)CC(=O)NC3=CC=CC=C3

InChI

InChI=1S/C21H25N3O5S/c1-29-21(26)18-10-5-6-11-19(18)30(27,28)24-13-7-12-23(14-15-24)16-20(25)22-17-8-3-2-4-9-17/h2-6,8-11H,7,12-16H2,1H3,(H,22,25)