3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-fluorophenyl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol

C33H32F4N4O3S — CID 166592630

About 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-fluorophenyl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-fluorophenyl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol (PubChem CID 166592630) has the molecular formula C33H32F4N4O3S and a molecular weight of 640.70 g/mol. Its IUPAC name is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-fluorophenyl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol.

Molecular Properties

• Compound Name: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-fluorophenyl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
• PubChem CID: 166592630
• Molecular Formula: C33H32F4N4O3S
• Molecular Weight: 640.70 g/mol
• Exact Mass: 640.21
• IUPAC Name: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-fluorophenyl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
• SMILES: CN=S(=O)(NC1CN(c2ccccc2F)CC(N2c3ccccc3CCc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C33H32F4N4O3S/c1-38-45(43,25-18-16-24(17-19-25)44-33(35,36)37)39-27-20-40(30-13-7-4-10-26(30)34)21-31(32(27)42)41-28-11-5-2-8-22(28)14-15-23-9-3-6-12-29(23)41/h2-13,16-19,27,31-32,42H,14-15,20-21H2,1H3,(H,38,39,43)
• InChIKey: JJEISBURVNHJEJ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 77.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.70
LogP ≤ 5	6.24
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)-1-(2-fluorophenyl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol?

The IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-fluorophenyl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol (CID 166592630) is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-fluorophenyl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol.

What is the SMILES notation for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-fluorophenyl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol?

The canonical SMILES for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-fluorophenyl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol is CN=S(=O)(NC1CN(c2ccccc2F)CC(N2c3ccccc3CCc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-fluorophenyl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol?

The InChIKey is JJEISBURVNHJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4N4O3S/c1-38-45(43,25-18-16-24(17-19-25)44-33(35,36)37)39-27-20-40(30-13-7-4-10-26(30)34)21-31(32(27)42)41-28-11-5-2-8-22(28)14-15-23-9-3-6-12-29(23)41/h2-13,16-19,27,31-32,42H,14-15,20-21H2,1H3,(H,38,39,43).

What are the key properties of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-fluorophenyl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol?

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-fluorophenyl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol has a molecular weight of 640.70 g/mol, XLogP of 6.24, 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)-1-(2-fluorophenyl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol is sourced from PubChem (CID 166592630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).