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

Systemtic Name: [2-oxidanylidene-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate Openeye Name: [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate CAS Name: 3-[4-(1-azepanylsulfonyl)phenyl]propanoic acid [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] ester IUPAC Name: [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate Traditional Name: 3-[4-(azepan-1-ylsulfonyl)phenyl]propionic acid [2-keto-2-(3-phenyl-2-pyrazolin-1-yl)ethyl] ester Formula: C26H31N3O5S MolecularWeight: 497.60644

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)OCC(=O)N3CCC(=N3)C4=CC=CC=C4

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)OCC(=O)N3CCC(=N3)C4=CC=CC=C4

InChI

InChI=1S/C26H31N3O5S/c30-25(29-19-16-24(27-29)22-8-4-3-5-9-22)20-34-26(31)15-12-21-10-13-23(14-11-21)35(32,33)28-17-6-1-2-7-18-28/h3-5,8-11,13-14H,1-2,6-7,12,15-20H2