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

Systemtic Name: methyl 3-[2-[[4-(azepan-1-ylsulfonyl)phenyl]amino]-2-oxidanylidene-ethyl]sulfanylpropanoate Openeye Name: methyl 3-[2-[4-(azepan-1-ylsulfonyl)anilino]-2-oxo-ethyl]sulfanylpropanoate CAS Name: 3-[[2-[4-(1-azepanylsulfonyl)anilino]-2-oxoethyl]thio]propanoic acid methyl ester IUPAC Name: methyl 3-[2-[4-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl]sulfanylpropanoate Traditional Name: 3-[[2-[4-(azepan-1-ylsulfonyl)anilino]-2-keto-ethyl]thio]propionic acid methyl ester Formula: C18H26N2O5S2 MolecularWeight: 414.53944

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCSCC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2

Isomeric SMILES

COC(=O)CCSCC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCCCCC2

InChI

InChI=1S/C18H26N2O5S2/c1-25-18(22)10-13-26-14-17(21)19-15-6-8-16(9-7-15)27(23,24)20-11-4-2-3-5-12-20/h6-9H,2-5,10-14H2,1H3,(H,19,21)