N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-4-(dimethylamino)-3-nitro-benzamide

Systemtic Name: N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-4-(dimethylamino)-3-nitro-benzamide Openeye Name: N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-4-(dimethylamino)-3-nitro-benzamide CAS Name: N-[3-(1-azepanylsulfonyl)-4-methylphenyl]-4-(dimethylamino)-3-nitrobenzamide IUPAC Name: N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-(dimethylamino)-3-nitrobenzamide Traditional Name: N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-4-(dimethylamino)-3-nitro-benzamide Formula: C22H28N4O5S MolecularWeight: 460.54652

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H28N4O5S/c1-16-8-10-18(15-21(16)32(30,31)25-12-6-4-5-7-13-25)23-22(27)17-9-11-19(24(2)3)20(14-17)26(28)29/h8-11,14-15H,4-7,12-13H2,1-3H3,(H,23,27)