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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)CSCC(=O)OC)S(=O)(=O)N2CCCCCC2

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)CSCC(=O)OC)S(=O)(=O)N2CCCCCC2

InChI

InChI=1S/C18H26N2O5S2/c1-14-7-8-15(19-17(21)12-26-13-18(22)25-2)11-16(14)27(23,24)20-9-5-3-4-6-10-20/h7-8,11H,3-6,9-10,12-13H2,1-2H3,(H,19,21)