4-(azepan-1-ylsulfonyl)-N-(3-imidazol-1-yl-2-methyl-propyl)-2-nitro-aniline

Systemtic Name: 4-(azepan-1-ylsulfonyl)-N-(3-imidazol-1-yl-2-methyl-propyl)-2-nitro-aniline Openeye Name: 4-(azepan-1-ylsulfonyl)-N-(3-imidazol-1-yl-2-methyl-propyl)-2-nitro-aniline CAS Name: 4-(1-azepanylsulfonyl)-N-[3-(1-imidazolyl)-2-methylpropyl]-2-nitroaniline IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-(3-imidazol-1-yl-2-methylpropyl)-2-nitroaniline Traditional Name: [4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-(3-imidazol-1-yl-2-methyl-propyl)amine Formula: C19H27N5O4S MolecularWeight: 421.51378

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Descriptors Computed from Structure

Canonical SMILES:

CC(CNC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)[N+](=O)[O-])CN3C=CN=C3

Isomeric SMILES

CC(CNC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)[N+](=O)[O-])CN3C=CN=C3

InChI

InChI=1S/C19H27N5O4S/c1-16(14-22-11-8-20-15-22)13-21-18-7-6-17(12-19(18)24(25)26)29(27,28)23-9-4-2-3-5-10-23/h6-8,11-12,15-16,21H,2-5,9-10,13-14H2,1H3