[2-[[5-(azepan-1-ylsulfonyl)-2-chloranyl-phenyl]amino]-2-oxidanylidene-ethyl] 4-methoxy-3-nitro-benzoate

Systemtic Name: [2-[[5-(azepan-1-ylsulfonyl)-2-chloranyl-phenyl]amino]-2-oxidanylidene-ethyl] 4-methoxy-3-nitro-benzoate Openeye Name: [2-[5-(azepan-1-ylsulfonyl)-2-chloro-anilino]-2-oxo-ethyl] 4-methoxy-3-nitro-benzoate CAS Name: 4-methoxy-3-nitrobenzoic acid [2-[5-(1-azepanylsulfonyl)-2-chloroanilino]-2-oxoethyl] ester IUPAC Name: [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate Traditional Name: 4-methoxy-3-nitro-benzoic acid [2-[5-(azepan-1-ylsulfonyl)-2-chloro-anilino]-2-keto-ethyl] ester Formula: C22H24ClN3O8S MolecularWeight: 525.95926

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=C(C=CC(=C2)S(=O)(=O)N3CCCCCC3)Cl)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)OCC(=O)NC2=C(C=CC(=C2)S(=O)(=O)N3CCCCCC3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C22H24ClN3O8S/c1-33-20-9-6-15(12-19(20)26(29)30)22(28)34-14-21(27)24-18-13-16(7-8-17(18)23)35(31,32)25-10-4-2-3-5-11-25/h6-9,12-13H,2-5,10-11,14H2,1H3,(H,24,27)