[2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] (E)-3-(5-iodanylfuran-2-yl)prop-2-enoate

Systemtic Name: [2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] (E)-3-(5-iodanylfuran-2-yl)prop-2-enoate Openeye Name: [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-oxo-ethyl] (E)-3-(5-iodo-2-furyl)prop-2-enoate CAS Name: (E)-3-(5-iodo-2-furanyl)-2-propenoic acid [2-[3-(1-azepanylsulfonyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate Traditional Name: (E)-3-(5-iodo-2-furyl)acrylic acid [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C22H25IN2O6S MolecularWeight: 572.41317

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)COC(=O)C=CC2=CC=C(O2)I)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)COC(=O)/C=C/C2=CC=C(O2)I)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C22H25IN2O6S/c1-16-6-7-17(14-19(16)32(28,29)25-12-4-2-3-5-13-25)24-21(26)15-30-22(27)11-9-18-8-10-20(23)31-18/h6-11,14H,2-5,12-13,15H2,1H3,(H,24,26)/b11-9+