[2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 5-nitrothiophene-2-carboxylate

Systemtic Name: [2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 5-nitrothiophene-2-carboxylate Openeye Name: [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-oxo-ethyl] 5-nitrothiophene-2-carboxylate CAS Name: 5-nitro-2-thiophenecarboxylic acid [2-[3-(1-azepanylsulfonyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate Traditional Name: 5-nitrothiophene-2-carboxylic acid [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C20H23N3O7S2 MolecularWeight: 481.54252

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=CC=C(S2)[N+](=O)[O-])S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=CC=C(S2)[N+](=O)[O-])S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C20H23N3O7S2/c1-14-6-7-15(12-17(14)32(28,29)22-10-4-2-3-5-11-22)21-18(24)13-30-20(25)16-8-9-19(31-16)23(26)27/h6-9,12H,2-5,10-11,13H2,1H3,(H,21,24)