3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(2-fluorophenyl)-4-hydroxy-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidine-1-carboxamide

C33H31F4N5O4S — CID 166592928

About 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(2-fluorophenyl)-4-hydroxy-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidine-1-carboxamide

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(2-fluorophenyl)-4-hydroxy-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidine-1-carboxamide (PubChem CID 166592928) has the molecular formula C33H31F4N5O4S and a molecular weight of 669.70 g/mol. Its IUPAC name is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(2-fluorophenyl)-4-hydroxy-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(2-fluorophenyl)-4-hydroxy-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidine-1-carboxamide
• PubChem CID: 166592928
• Molecular Formula: C33H31F4N5O4S
• Molecular Weight: 669.70 g/mol
• Exact Mass: 669.20
• IUPAC Name: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(2-fluorophenyl)-4-hydroxy-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidine-1-carboxamide
• SMILES: [H]N=S(=O)(NC1CN(C(=O)Nc2ccccc2F)CC(N2c3ccccc3CCc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C33H31F4N5O4S/c34-25-9-3-4-10-26(25)39-32(44)41-19-27(40-47(38,45)24-17-15-23(16-18-24)46-33(35,36)37)31(43)30(20-41)42-28-11-5-1-7-21(28)13-14-22-8-2-6-12-29(22)42/h1-12,15-18,27,30-31,43H,13-14,19-20H2,(H,39,44)(H2,38,40,45)
• InChIKey: IHJDDEMHUYYISL-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 117.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.70
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(2-fluorophenyl)-4-hydroxy-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidine-1-carboxamide?

The IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(2-fluorophenyl)-4-hydroxy-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidine-1-carboxamide (CID 166592928) is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(2-fluorophenyl)-4-hydroxy-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidine-1-carboxamide.

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

The canonical SMILES for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(2-fluorophenyl)-4-hydroxy-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidine-1-carboxamide is [H]N=S(=O)(NC1CN(C(=O)Nc2ccccc2F)CC(N2c3ccccc3CCc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1.

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

The InChIKey is IHJDDEMHUYYISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F4N5O4S/c34-25-9-3-4-10-26(25)39-32(44)41-19-27(40-47(38,45)24-17-15-23(16-18-24)46-33(35,36)37)31(43)30(20-41)42-28-11-5-1-7-21(28)13-14-22-8-2-6-12-29(22)42/h1-12,15-18,27,30-31,43H,13-14,19-20H2,(H,39,44)(H2,38,40,45).

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

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(2-fluorophenyl)-4-hydroxy-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidine-1-carboxamide has a molecular weight of 669.70 g/mol, XLogP of 6.22, 6 rotatable bonds, 4 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)-N-(2-fluorophenyl)-4-hydroxy-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidine-1-carboxamide is sourced from PubChem (CID 166592928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).