4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitro-phenyl]-1,4-thiazepane

Systemtic Name: 4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitro-phenyl]-1,4-thiazepane Openeye Name: 4-[4-[(3,5-dimethyl-1-piperidyl)sulfonyl]-2-nitro-phenyl]-1,4-thiazepane CAS Name: 4-[4-[(3,5-dimethyl-1-piperidinyl)sulfonyl]-2-nitrophenyl]-1,4-thiazepane IUPAC Name: 4-[4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-thiazepane Traditional Name: 4-[4-(3,5-dimethylpiperidino)sulfonyl-2-nitro-phenyl]-1,4-thiazepane Formula: C18H27N3O4S2 MolecularWeight: 413.55468

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CN(C1)S(=O)(=O)C2=CC(=C(C=C2)N3CCCSCC3)[N+](=O)[O-])C

Isomeric SMILES

CC1CC(CN(C1)S(=O)(=O)C2=CC(=C(C=C2)N3CCCSCC3)[N+](=O)[O-])C

InChI

InChI=1S/C18H27N3O4S2/c1-14-10-15(2)13-20(12-14)27(24,25)16-4-5-17(18(11-16)21(22)23)19-6-3-8-26-9-7-19/h4-5,11,14-15H,3,6-10,12-13H2,1-2H3