[2-[[3-(azepan-1-ylsulfonyl)phenyl]amino]-2-oxidanylidene-ethyl] 5-nitrothiophene-2-carboxylate

Systemtic Name: [2-[[3-(azepan-1-ylsulfonyl)phenyl]amino]-2-oxidanylidene-ethyl] 5-nitrothiophene-2-carboxylate Openeye Name: [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxo-ethyl] 5-nitrothiophene-2-carboxylate CAS Name: 5-nitro-2-thiophenecarboxylic acid [2-[3-(1-azepanylsulfonyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate Traditional Name: 5-nitrothiophene-2-carboxylic acid [2-[3-(azepan-1-ylsulfonyl)anilino]-2-keto-ethyl] ester Formula: C19H21N3O7S2 MolecularWeight: 467.51594

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)COC(=O)C3=CC=C(S3)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)COC(=O)C3=CC=C(S3)[N+](=O)[O-]

InChI

InChI=1S/C19H21N3O7S2/c23-17(13-29-19(24)16-8-9-18(30-16)22(25)26)20-14-6-5-7-15(12-14)31(27,28)21-10-3-1-2-4-11-21/h5-9,12H,1-4,10-11,13H2,(H,20,23)