N-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-nitrophenyl)sulfanyl-propanamide

Systemtic Name: N-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-nitrophenyl)sulfanyl-propanamide Openeye Name: N-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-nitrophenyl)sulfanyl-propanamide CAS Name: N-[5-(1-azepanylsulfonyl)-2-methoxyphenyl]-2-[(4-nitrophenyl)thio]propanamide IUPAC Name: N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-nitrophenyl)sulfanylpropanamide Traditional Name: N-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-[(4-nitrophenyl)thio]propionamide Formula: C22H27N3O6S2 MolecularWeight: 493.59628

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=C(C=CC(=C1)S(=O)(=O)N2CCCCCC2)OC)SC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C(=O)NC1=C(C=CC(=C1)S(=O)(=O)N2CCCCCC2)OC)SC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H27N3O6S2/c1-16(32-18-9-7-17(8-10-18)25(27)28)22(26)23-20-15-19(11-12-21(20)31-2)33(29,30)24-13-5-3-4-6-14-24/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,23,26)