[2-[[3-(azepan-1-ylsulfonyl)phenyl]amino]-2-oxidanylidene-ethyl] 3-phenylsulfanylpropanoate

Systemtic Name: [2-[[3-(azepan-1-ylsulfonyl)phenyl]amino]-2-oxidanylidene-ethyl] 3-phenylsulfanylpropanoate Openeye Name: [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxo-ethyl] 3-phenylsulfanylpropanoate CAS Name: 3-(phenylthio)propanoic acid [2-[3-(1-azepanylsulfonyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 3-phenylsulfanylpropanoate Traditional Name: 3-(phenylthio)propionic acid [2-[3-(azepan-1-ylsulfonyl)anilino]-2-keto-ethyl] ester Formula: C23H28N2O5S2 MolecularWeight: 476.60882

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)COC(=O)CCSC3=CC=CC=C3

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)COC(=O)CCSC3=CC=CC=C3

InChI

InChI=1S/C23H28N2O5S2/c26-22(18-30-23(27)13-16-31-20-10-4-3-5-11-20)24-19-9-8-12-21(17-19)32(28,29)25-14-6-1-2-7-15-25/h3-5,8-12,17H,1-2,6-7,13-16,18H2,(H,24,26)