(2-methoxy-5-nitro-phenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate

Systemtic Name: (2-methoxy-5-nitro-phenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate Openeye Name: (2-methoxy-5-nitro-phenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate CAS Name: 3-[4-(1-azepanylsulfonyl)phenyl]propanoic acid (2-methoxy-5-nitrophenyl)methyl ester IUPAC Name: (2-methoxy-5-nitrophenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate Traditional Name: 3-[4-(azepan-1-ylsulfonyl)phenyl]propionic acid (2-methoxy-5-nitro-benzyl) ester Formula: C23H28N2O7S MolecularWeight: 476.54262

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)[N+](=O)[O-])COC(=O)CCC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

COC1=C(C=C(C=C1)[N+](=O)[O-])COC(=O)CCC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C23H28N2O7S/c1-31-22-12-9-20(25(27)28)16-19(22)17-32-23(26)13-8-18-6-10-21(11-7-18)33(29,30)24-14-4-2-3-5-15-24/h6-7,9-12,16H,2-5,8,13-15,17H2,1H3