3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-1-[3-(trifluoromethyl)phenyl]piperidin-4-ol

C34H32F6N4O3S — CID 166592936

About 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-1-[3-(trifluoromethyl)phenyl]piperidin-4-ol

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-1-[3-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 166592936) has the molecular formula C34H32F6N4O3S and a molecular weight of 690.71 g/mol. Its IUPAC name is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-1-[3-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-1-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• PubChem CID: 166592936
• Molecular Formula: C34H32F6N4O3S
• Molecular Weight: 690.71 g/mol
• Exact Mass: 690.21
• IUPAC Name: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-1-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• SMILES: CN=S(=O)(NC1CN(c2cccc(C(F)(F)F)c2)CC(N2c3ccccc3CCc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C34H32F6N4O3S/c1-41-48(46,27-17-15-26(16-18-27)47-34(38,39)40)42-28-20-43(25-10-6-9-24(19-25)33(35,36)37)21-31(32(28)45)44-29-11-4-2-7-22(29)13-14-23-8-3-5-12-30(23)44/h2-12,15-19,28,31-32,45H,13-14,20-21H2,1H3,(H,41,42,46)
• InChIKey: RPEHILFTGBMWDB-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 77.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.71
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-1-[3-(trifluoromethyl)phenyl]piperidin-4-ol?

The IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-1-[3-(trifluoromethyl)phenyl]piperidin-4-ol (CID 166592936) is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-1-[3-(trifluoromethyl)phenyl]piperidin-4-ol.

What is the SMILES notation for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-1-[3-(trifluoromethyl)phenyl]piperidin-4-ol?

The canonical SMILES for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-1-[3-(trifluoromethyl)phenyl]piperidin-4-ol is CN=S(=O)(NC1CN(c2cccc(C(F)(F)F)c2)CC(N2c3ccccc3CCc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-1-[3-(trifluoromethyl)phenyl]piperidin-4-ol?

The InChIKey is RPEHILFTGBMWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F6N4O3S/c1-41-48(46,27-17-15-26(16-18-27)47-34(38,39)40)42-28-20-43(25-10-6-9-24(19-25)33(35,36)37)21-31(32(28)45)44-29-11-4-2-7-22(29)13-14-23-8-3-5-12-30(23)44/h2-12,15-19,28,31-32,45H,13-14,20-21H2,1H3,(H,41,42,46).

What are the key properties of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-1-[3-(trifluoromethyl)phenyl]piperidin-4-ol?

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-1-[3-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 690.71 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-1-[3-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 166592936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).