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

C32H30F3N5O5S — CID 166592834

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

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(4-nitrophenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol (PubChem CID 166592834) has the molecular formula C32H30F3N5O5S and a molecular weight of 653.68 g/mol. Its IUPAC name is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(4-nitrophenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol.

Molecular Properties

• Compound Name: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(4-nitrophenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
• PubChem CID: 166592834
• Molecular Formula: C32H30F3N5O5S
• Molecular Weight: 653.68 g/mol
• Exact Mass: 653.19
• IUPAC Name: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(4-nitrophenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
• SMILES: [H]N=S(=O)(NC1CN(c2ccc([N+](=O)[O-])cc2)CC(N2c3ccccc3CCc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C32H30F3N5O5S/c33-32(34,35)45-25-15-17-26(18-16-25)46(36,44)37-27-19-38(23-11-13-24(14-12-23)40(42)43)20-30(31(27)41)39-28-7-3-1-5-21(28)9-10-22-6-2-4-8-29(22)39/h1-8,11-18,27,30-31,41H,9-10,19-20H2,(H2,36,37,44)
• InChIKey: KZJAKISQOFVHDN-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.68
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(4-nitrophenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol (CID 166592834) is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(4-nitrophenyl)-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-(4-nitrophenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol?

The canonical SMILES for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(4-nitrophenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol is [H]N=S(=O)(NC1CN(c2ccc([N+](=O)[O-])cc2)CC(N2c3ccccc3CCc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1.

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

The InChIKey is KZJAKISQOFVHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O5S/c33-32(34,35)45-25-15-17-26(18-16-25)46(36,44)37-27-19-38(23-11-13-24(14-12-23)40(42)43)20-30(31(27)41)39-28-7-3-1-5-21(28)9-10-22-6-2-4-8-29(22)39/h1-8,11-18,27,30-31,41H,9-10,19-20H2,(H2,36,37,44).

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

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(4-nitrophenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol has a molecular weight of 653.68 g/mol, XLogP of 5.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(4-nitrophenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol is sourced from PubChem (CID 166592834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).