1-(4-methoxyphenyl)sulfonyl-3-[methylsulfonyl(phenyl)amino]azepane-2-carboxylic acid

Systemtic Name: 1-(4-methoxyphenyl)sulfonyl-3-[methylsulfonyl(phenyl)amino]azepane-2-carboxylic acid Openeye Name: 1-(4-methoxyphenyl)sulfonyl-3-(N-methylsulfonylanilino)azepane-2-carboxylic acid CAS Name: 1-(4-methoxyphenyl)sulfonyl-3-(N-methylsulfonylanilino)-2-azepanecarboxylic acid IUPAC Name: 1-(4-methoxyphenyl)sulfonyl-3-(N-methylsulfonylanilino)azepane-2-carboxylic acid Traditional Name: 3-(N-mesylanilino)-1-(4-methoxyphenyl)sulfonyl-azepane-2-carboxylic acid Formula: C21H26N2O7S2 MolecularWeight: 482.57034

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)S(=O)(=O)N2CCCCC(C2C(=O)O)N(C3=CC=CC=C3)S(=O)(=O)C

Isomeric SMILES

COC1=CC=C(C=C1)S(=O)(=O)N2CCCCC(C2C(=O)O)N(C3=CC=CC=C3)S(=O)(=O)C

InChI

InChI=1S/C21H26N2O7S2/c1-30-17-11-13-18(14-12-17)32(28,29)22-15-7-6-10-19(20(22)21(24)25)23(31(2,26)27)16-8-4-3-5-9-16/h3-5,8-9,11-14,19-20H,6-7,10,15H2,1-2H3,(H,24,25)