(1R,2S,6R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol

C28H30F3N3O3S — CID 166592655

About (1R,2S,6R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol

(1R,2S,6R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol (PubChem CID 166592655) has the molecular formula C28H30F3N3O3S and a molecular weight of 545.63 g/mol. Its IUPAC name is (1R,2S,6R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: (1R,2S,6R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
• PubChem CID: 166592655
• Molecular Formula: C28H30F3N3O3S
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.20
• IUPAC Name: (1R,2S,6R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
• SMILES: CN=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3CCc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C28H30F3N3O3S/c1-32-38(36,22-17-15-21(16-18-22)37-28(29,30)31)33-23-9-6-12-26(27(23)35)34-24-10-4-2-7-19(24)13-14-20-8-3-5-11-25(20)34/h2-5,7-8,10-11,15-18,23,26-27,35H,6,9,12-14H2,1H3,(H,32,33,36)/t23-,26+,27+,38?/m1/s1
• InChIKey: ZVHPXDBNQXMSEF-OTMPJXQBSA-N
• XLogP: 5.77
• TPSA: 74.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol?

The IUPAC name of (1R,2S,6R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol (CID 166592655) is (1R,2S,6R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol.

What is the SMILES notation for (1R,2S,6R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol?

The canonical SMILES for (1R,2S,6R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol is CN=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3CCc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of (1R,2S,6R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol?

The InChIKey is ZVHPXDBNQXMSEF-OTMPJXQBSA-N. The full InChI is InChI=1S/C28H30F3N3O3S/c1-32-38(36,22-17-15-21(16-18-22)37-28(29,30)31)33-23-9-6-12-26(27(23)35)34-24-10-4-2-7-19(24)13-14-20-8-3-5-11-25(20)34/h2-5,7-8,10-11,15-18,23,26-27,35H,6,9,12-14H2,1H3,(H,32,33,36)/t23-,26+,27+,38?/m1/s1.

What are the key properties of (1R,2S,6R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol?

(1R,2S,6R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol has a molecular weight of 545.63 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 166592655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).