azepan-1-yl-[4-[(2-methylphenyl)methylsulfonyl]-3-nitro-phenyl]methanone

Systemtic Name: azepan-1-yl-[4-[(2-methylphenyl)methylsulfonyl]-3-nitro-phenyl]methanone Openeye Name: azepan-1-yl-[3-nitro-4-(o-tolylmethylsulfonyl)phenyl]methanone CAS Name: 1-azepanyl-[4-[(2-methylphenyl)methylsulfonyl]-3-nitrophenyl]methanone IUPAC Name: azepan-1-yl-[4-[(2-methylphenyl)methylsulfonyl]-3-nitrophenyl]methanone Traditional Name: azepan-1-yl-[4-(2-methylbenzyl)sulfonyl-3-nitro-phenyl]methanone Formula: C21H24N2O5S MolecularWeight: 416.49066

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CS(=O)(=O)C2=C(C=C(C=C2)C(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1CS(=O)(=O)C2=C(C=C(C=C2)C(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H24N2O5S/c1-16-8-4-5-9-18(16)15-29(27,28)20-11-10-17(14-19(20)23(25)26)21(24)22-12-6-2-3-7-13-22/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3