(3S)-3-[4-(3-chloranyl-4-fluoranyl-phenyl)sulfonylpiperazin-1-ium-1-yl]azepan-2-one

Systemtic Name: (3S)-3-[4-(3-chloranyl-4-fluoranyl-phenyl)sulfonylpiperazin-1-ium-1-yl]azepan-2-one Openeye Name: (3S)-3-[4-(3-chloro-4-fluoro-phenyl)sulfonylpiperazin-1-ium-1-yl]azepan-2-one CAS Name: (3S)-3-[4-(3-chloro-4-fluorophenyl)sulfonyl-1-piperazin-1-iumyl]-2-azepanone IUPAC Name: (3S)-3-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]azepan-2-one Traditional Name: (3S)-3-[4-(3-chloro-4-fluoro-phenyl)sulfonylpiperazin-1-ium-1-yl]azepan-2-one Formula: C16H22ClFN3O3S+ MolecularWeight: 390.880583

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCNC(=O)C(C1)[NH+]2CCN(CC2)S(=O)(=O)C3=CC(=C(C=C3)F)Cl

Isomeric SMILES

C1CCNC(=O)[C@H](C1)[NH+]2CCN(CC2)S(=O)(=O)C3=CC(=C(C=C3)F)Cl

InChI

InChI=1S/C16H21ClFN3O3S/c17-13-11-12(4-5-14(13)18)25(23,24)21-9-7-20(8-10-21)15-3-1-2-6-19-16(15)22/h4-5,11,15H,1-3,6-10H2,(H,19,22)/p+1/t15-/m0/s1