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

Systemtic Name: methyl 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]carbonylamino]benzoate Openeye Name: methyl 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]amino]benzoate CAS Name: 2-[[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-oxomethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]amino]benzoate Traditional Name: 2-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]amino]benzoic acid methyl ester Formula: C20H22FN3O5S MolecularWeight: 435.469183

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=O)N2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=O)N2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C20H22FN3O5S/c1-29-19(25)17-5-2-3-6-18(17)22-20(26)23-11-4-12-24(14-13-23)30(27,28)16-9-7-15(21)8-10-16/h2-3,5-10H,4,11-14H2,1H3,(H,22,26)