methyl 2-[4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenoxy]phenyl]ethanoate

Systemtic Name: methyl 2-[4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenoxy]phenyl]ethanoate Openeye Name: methyl 2-[4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenoxy]phenyl]acetate CAS Name: 2-[4-[4-(1-azepanylsulfonyl)-2-nitrophenoxy]phenyl]acetic acid methyl ester IUPAC Name: methyl 2-[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenoxy]phenyl]acetate Traditional Name: 2-[4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenoxy]phenyl]acetic acid methyl ester Formula: C21H24N2O7S MolecularWeight: 448.48946

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1=CC=C(C=C1)OC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)CC1=CC=C(C=C1)OC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H24N2O7S/c1-29-21(24)14-16-6-8-17(9-7-16)30-20-11-10-18(15-19(20)23(25)26)31(27,28)22-12-4-2-3-5-13-22/h6-11,15H,2-5,12-14H2,1H3