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

Systemtic Name: [2-[(2-bromanyl-4-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(2-bromo-4-methyl-anilino)-2-oxo-ethyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [2-(2-bromo-4-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [2-(2-bromo-4-methyl-anilino)-2-keto-ethyl] ester Formula: C22H25BrN2O5S MolecularWeight: 509.4133

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25BrN2O5S/c1-16-6-11-20(19(23)14-16)24-21(26)15-30-22(27)17-7-9-18(10-8-17)31(28,29)25-12-4-2-3-5-13-25/h6-11,14H,2-5,12-13,15H2,1H3,(H,24,26)