1-[2-fluoranyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-nitro-phenyl]azepane

Systemtic Name: 1-[2-fluoranyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-nitro-phenyl]azepane Openeye Name: 1-[2-fluoro-4-nitro-5-[4-(p-tolylsulfonyl)piperazin-1-yl]phenyl]azepane CAS Name: 1-[2-fluoro-5-[4-(4-methylphenyl)sulfonyl-1-piperazinyl]-4-nitrophenyl]azepane IUPAC Name: 1-[2-fluoro-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-4-nitrophenyl]azepane Traditional Name: 1-[2-fluoro-4-nitro-5-(4-tosylpiperazino)phenyl]azepane Formula: C23H29FN4O4S MolecularWeight: 476.564163

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC(=C(C=C3[N+](=O)[O-])F)N4CCCCCC4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=CC(=C(C=C3[N+](=O)[O-])F)N4CCCCCC4

InChI

InChI=1S/C23H29FN4O4S/c1-18-6-8-19(9-7-18)33(31,32)27-14-12-26(13-15-27)22-17-21(20(24)16-23(22)28(29)30)25-10-4-2-3-5-11-25/h6-9,16-17H,2-5,10-15H2,1H3