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

Systemtic Name: [2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 4-azanyl-3-methylsulfanyl-benzoate Openeye Name: [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-oxo-ethyl] 4-amino-3-methylsulfanyl-benzoate CAS Name: 4-amino-3-(methylthio)benzoic acid [2-[3-(1-azepanylsulfonyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 4-amino-3-methylsulfanylbenzoate Traditional Name: 4-amino-3-(methylthio)benzoic acid [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C23H29N3O5S2 MolecularWeight: 491.62346

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)N)SC)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)N)SC)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C23H29N3O5S2/c1-16-7-9-18(14-21(16)33(29,30)26-11-5-3-4-6-12-26)25-22(27)15-31-23(28)17-8-10-19(24)20(13-17)32-2/h7-10,13-14H,3-6,11-12,15,24H2,1-2H3,(H,25,27)