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

Systemtic Name: 2-[2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl]sulfanylethanoic acid Openeye Name: 2-[2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-oxo-ethyl]sulfanylacetic acid CAS Name: 2-[[2-[3-(1-azepanylsulfonyl)-4-methylanilino]-2-oxoethyl]thio]acetic acid IUPAC Name: 2-[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl]sulfanylacetic acid Traditional Name: 2-[[2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-keto-ethyl]thio]acetic acid Formula: C17H24N2O5S2 MolecularWeight: 400.51286

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H24N2O5S2/c1-13-6-7-14(18-16(20)11-25-12-17(21)22)10-15(13)26(23,24)19-8-4-2-3-5-9-19/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,18,20)(H,21,22)