methyl 4-[[2-[[3-(azepan-1-ylsulfonyl)phenyl]amino]-2-oxidanylidene-ethyl]sulfanylmethyl]benzoate

Systemtic Name: methyl 4-[[2-[[3-(azepan-1-ylsulfonyl)phenyl]amino]-2-oxidanylidene-ethyl]sulfanylmethyl]benzoate Openeye Name: methyl 4-[[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxo-ethyl]sulfanylmethyl]benzoate CAS Name: 4-[[[2-[3-(1-azepanylsulfonyl)anilino]-2-oxoethyl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanylmethyl]benzoate Traditional Name: 4-[[[2-[3-(azepan-1-ylsulfonyl)anilino]-2-keto-ethyl]thio]methyl]benzoic acid methyl ester Formula: C23H28N2O5S2 MolecularWeight: 476.60882

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CSCC(=O)NC2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CSCC(=O)NC2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C23H28N2O5S2/c1-30-23(27)19-11-9-18(10-12-19)16-31-17-22(26)24-20-7-6-8-21(15-20)32(28,29)25-13-4-2-3-5-14-25/h6-12,15H,2-5,13-14,16-17H2,1H3,(H,24,26)