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

C33H33F3N4O3S — CID 166592957

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

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-methylphenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol (PubChem CID 166592957) has the molecular formula C33H33F3N4O3S and a molecular weight of 622.71 g/mol. Its IUPAC name is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-methylphenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol.

Molecular Properties

• Compound Name: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-methylphenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
• PubChem CID: 166592957
• Molecular Formula: C33H33F3N4O3S
• Molecular Weight: 622.71 g/mol
• Exact Mass: 622.22
• IUPAC Name: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-methylphenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
• SMILES: [H]N=S(=O)(NC1CN(c2ccccc2C)CC(N2c3ccccc3CCc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C33H33F3N4O3S/c1-22-8-2-5-11-28(22)39-20-27(38-44(37,42)26-18-16-25(17-19-26)43-33(34,35)36)32(41)31(21-39)40-29-12-6-3-9-23(29)14-15-24-10-4-7-13-30(24)40/h2-13,16-19,27,31-32,41H,14-15,20-21H2,1H3,(H2,37,38,42)
• InChIKey: IAXHBOAYJKUGFT-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 88.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.71
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
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-methylphenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol?

The IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-methylphenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol (CID 166592957) is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-methylphenyl)-5-[[[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-methylphenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol?

The canonical SMILES for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-methylphenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol is [H]N=S(=O)(NC1CN(c2ccccc2C)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-methylphenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol?

The InChIKey is IAXHBOAYJKUGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O3S/c1-22-8-2-5-11-28(22)39-20-27(38-44(37,42)26-18-16-25(17-19-26)43-33(34,35)36)32(41)31(21-39)40-29-12-6-3-9-23(29)14-15-24-10-4-7-13-30(24)40/h2-13,16-19,27,31-32,41H,14-15,20-21H2,1H3,(H2,37,38,42).

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

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-methylphenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol has a molecular weight of 622.71 g/mol, XLogP of 6.36, 6 rotatable bonds, 3 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-methylphenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol is sourced from PubChem (CID 166592957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).