1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-phenyl]-4-methylsulfonyl-1,4-diazepane

Systemtic Name: 1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-phenyl]-4-methylsulfonyl-1,4-diazepane Openeye Name: 1-[4-[[(3S)-3-methyl-1-piperidyl]sulfonyl]-2-nitro-phenyl]-4-methylsulfonyl-1,4-diazepane CAS Name: 1-[4-[[(3S)-3-methyl-1-piperidinyl]sulfonyl]-2-nitrophenyl]-4-methylsulfonyl-1,4-diazepane IUPAC Name: 1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-methylsulfonyl-1,4-diazepane Traditional Name: 1-mesyl-4-[4-[(3S)-3-methylpiperidino]sulfonyl-2-nitro-phenyl]-1,4-diazepane Formula: C18H28N4O6S2 MolecularWeight: 460.56812

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)S(=O)(=O)C2=CC(=C(C=C2)N3CCCN(CC3)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCCN(C1)S(=O)(=O)C2=CC(=C(C=C2)N3CCCN(CC3)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C18H28N4O6S2/c1-15-5-3-9-21(14-15)30(27,28)16-6-7-17(18(13-16)22(23)24)19-8-4-10-20(12-11-19)29(2,25)26/h6-7,13,15H,3-5,8-12,14H2,1-2H3/t15-/m0/s1