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

Systemtic Name: [2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 2-(1-bromanylnaphthalen-2-yl)sulfanylethanoate Openeye Name: [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-oxo-ethyl] 2-[(1-bromo-2-naphthyl)sulfanyl]acetate CAS Name: 2-[(1-bromo-2-naphthalenyl)thio]acetic acid [2-[3-(1-azepanylsulfonyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)sulfanylacetate Traditional Name: 2-[(1-bromo-2-naphthyl)thio]acetic acid [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C27H29BrN2O5S2 MolecularWeight: 605.56356

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)COC(=O)CSC2=C(C3=CC=CC=C3C=C2)Br)S(=O)(=O)N4CCCCCC4

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)COC(=O)CSC2=C(C3=CC=CC=C3C=C2)Br)S(=O)(=O)N4CCCCCC4

InChI

InChI=1S/C27H29BrN2O5S2/c1-19-10-12-21(16-24(19)37(33,34)30-14-6-2-3-7-15-30)29-25(31)17-35-26(32)18-36-23-13-11-20-8-4-5-9-22(20)27(23)28/h4-5,8-13,16H,2-3,6-7,14-15,17-18H2,1H3,(H,29,31)