(2-chloranyl-4-nitro-phenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate

Systemtic Name: (2-chloranyl-4-nitro-phenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate Openeye Name: (2-chloro-4-nitro-phenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate CAS Name: 3-[4-(1-azepanylsulfonyl)phenyl]propanoic acid (2-chloro-4-nitrophenyl) ester IUPAC Name: (2-chloro-4-nitrophenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate Traditional Name: 3-[4-(azepan-1-ylsulfonyl)phenyl]propionic acid (2-chloro-4-nitro-phenyl) ester Formula: C21H23ClN2O6S MolecularWeight: 466.93512

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)OC3=C(C=C(C=C3)[N+](=O)[O-])Cl

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)OC3=C(C=C(C=C3)[N+](=O)[O-])Cl

InChI

InChI=1S/C21H23ClN2O6S/c22-19-15-17(24(26)27)8-11-20(19)30-21(25)12-7-16-5-9-18(10-6-16)31(28,29)23-13-3-1-2-4-14-23/h5-6,8-11,15H,1-4,7,12-14H2