[2-[(2-cyano-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate

Systemtic Name: [2-[(2-cyano-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-ylsulfonyl)benzoate Openeye Name: [2-(2-cyano-4-nitro-anilino)-2-oxo-ethyl] 4-(azepan-1-ylsulfonyl)benzoate CAS Name: 4-(1-azepanylsulfonyl)benzoic acid [2-(2-cyano-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate Traditional Name: 4-(azepan-1-ylsulfonyl)benzoic acid [2-(2-cyano-4-nitro-anilino)-2-keto-ethyl] ester Formula: C22H22N4O7S MolecularWeight: 486.49768

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])C#N

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])C#N

InChI

InChI=1S/C22H22N4O7S/c23-14-17-13-18(26(29)30)7-10-20(17)24-21(27)15-33-22(28)16-5-8-19(9-6-16)34(31,32)25-11-3-1-2-4-12-25/h5-10,13H,1-4,11-12,15H2,(H,24,27)