[2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 2-fluoranylbenzoate

Systemtic Name: [2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 2-fluoranylbenzoate Openeye Name: [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-oxo-ethyl] 2-fluorobenzoate CAS Name: 2-fluorobenzoic acid [2-[3-(1-azepanylsulfonyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-fluorobenzoate Traditional Name: 2-fluorobenzoic acid [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C22H25FN2O5S MolecularWeight: 448.507703

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=CC=CC=C2F)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=CC=CC=C2F)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C22H25FN2O5S/c1-16-10-11-17(14-20(16)31(28,29)25-12-6-2-3-7-13-25)24-21(26)15-30-22(27)18-8-4-5-9-19(18)23/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,24,26)