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

Systemtic Name: 3-[(2-aminophenyl)-methylsulfonyl-amino]-1-(4-methoxyphenyl)sulfonyl-azepane-2-carboxylic acid Openeye Name: 3-(2-amino-N-methylsulfonyl-anilino)-1-(4-methoxyphenyl)sulfonyl-azepane-2-carboxylic acid CAS Name: 3-(2-amino-N-methylsulfonylanilino)-1-(4-methoxyphenyl)sulfonyl-2-azepanecarboxylic acid IUPAC Name: 3-(2-amino-N-methylsulfonylanilino)-1-(4-methoxyphenyl)sulfonylazepane-2-carboxylic acid Traditional Name: 3-(2-amino-N-mesyl-anilino)-1-(4-methoxyphenyl)sulfonyl-azepane-2-carboxylic acid Formula: C21H27N3O7S2 MolecularWeight: 497.58498

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)S(=O)(=O)N2CCCCC(C2C(=O)O)N(C3=CC=CC=C3N)S(=O)(=O)C

Isomeric SMILES

COC1=CC=C(C=C1)S(=O)(=O)N2CCCCC(C2C(=O)O)N(C3=CC=CC=C3N)S(=O)(=O)C

InChI

InChI=1S/C21H27N3O7S2/c1-31-15-10-12-16(13-11-15)33(29,30)23-14-6-5-9-19(20(23)21(25)26)24(32(2,27)28)18-8-4-3-7-17(18)22/h3-4,7-8,10-13,19-20H,5-6,9,14,22H2,1-2H3,(H,25,26)