[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxo-ethyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] ester IUPAC Name: [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [2-keto-2-[5-(4-methoxyphenyl)-3-phenyl-2-pyrazolin-1-yl]ethyl] ester Formula: C31H33N3O6S MolecularWeight: 575.67522

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2CC(=NN2C(=O)COC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCCCC4)C5=CC=CC=C5

Isomeric SMILES

COC1=CC=C(C=C1)C2CC(=NN2C(=O)COC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCCCC4)C5=CC=CC=C5

InChI

InChI=1S/C31H33N3O6S/c1-39-26-15-11-24(12-16-26)29-21-28(23-9-5-4-6-10-23)32-34(29)30(35)22-40-31(36)25-13-17-27(18-14-25)41(37,38)33-19-7-2-3-8-20-33/h4-6,9-18,29H,2-3,7-8,19-22H2,1H3