N-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-3,4,5-trimethoxy-aniline

Systemtic Name: N-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-3,4,5-trimethoxy-aniline Openeye Name: N-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-3,4,5-trimethoxy-aniline CAS Name: N-[4-(1-azepanylsulfonyl)-2-nitrophenyl]-3,4,5-trimethoxyaniline IUPAC Name: N-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-3,4,5-trimethoxyaniline Traditional Name: [4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-(3,4,5-trimethoxyphenyl)amine Formula: C21H27N3O7S MolecularWeight: 465.51998

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)NC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)NC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H27N3O7S/c1-29-19-12-15(13-20(30-2)21(19)31-3)22-17-9-8-16(14-18(17)24(25)26)32(27,28)23-10-6-4-5-7-11-23/h8-9,12-14,22H,4-7,10-11H2,1-3H3