[2-(2,5-dimethylphenyl)-2-oxidanylidene-ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

Systemtic Name: [2-(2,5-dimethylphenyl)-2-oxidanylidene-ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate Openeye Name: [2-(2,5-dimethylphenyl)-2-oxo-ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate CAS Name: 3-[4-(1-azepanylsulfonyl)phenyl]-2-propenoic acid [2-(2,5-dimethylphenyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate Traditional Name: 3-[4-(azepan-1-ylsulfonyl)phenyl]acrylic acid [2-(2,5-dimethylphenyl)-2-keto-ethyl] ester Formula: C25H29NO5S MolecularWeight: 455.56646

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)C(=O)COC(=O)C=CC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=CC(=C(C=C1)C)C(=O)COC(=O)C=CC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C25H29NO5S/c1-19-7-8-20(2)23(17-19)24(27)18-31-25(28)14-11-21-9-12-22(13-10-21)32(29,30)26-15-5-3-4-6-16-26/h7-14,17H,3-6,15-16,18H2,1-2H3