[2-[1-(2-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

Systemtic Name: [2-[1-(2-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxidanylidene-ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate Openeye Name: [2-[1-(2-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-oxo-ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate CAS Name: 3-[4-(1-azepanylsulfonyl)phenyl]-2-propenoic acid [2-[1-(2-fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester IUPAC Name: [2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate Traditional Name: 3-[4-(azepan-1-ylsulfonyl)phenyl]acrylic acid [2-[1-(2-fluorophenyl)-2,5-dimethyl-pyrrol-3-yl]-2-keto-ethyl] ester Formula: C29H31FN2O5S MolecularWeight: 538.630243

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=CC=CC=C2F)C)C(=O)COC(=O)C=CC3=CC=C(C=C3)S(=O)(=O)N4CCCCCC4

Isomeric SMILES

CC1=CC(=C(N1C2=CC=CC=C2F)C)C(=O)COC(=O)C=CC3=CC=C(C=C3)S(=O)(=O)N4CCCCCC4

InChI

InChI=1S/C29H31FN2O5S/c1-21-19-25(22(2)32(21)27-10-6-5-9-26(27)30)28(33)20-37-29(34)16-13-23-11-14-24(15-12-23)38(35,36)31-17-7-3-4-8-18-31/h5-6,9-16,19H,3-4,7-8,17-18,20H2,1-2H3