[(2R)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C34H30F6N2O6S — CID 158297246

About [(2R)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2R)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 158297246) has the molecular formula C34H30F6N2O6S and a molecular weight of 708.68 g/mol. Its IUPAC name is [(2R)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(2R)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 158297246
• Molecular Formula: C34H30F6N2O6S
• Molecular Weight: 708.68 g/mol
• Exact Mass: 708.17
• IUPAC Name: [(2R)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CO[C@](C(=O)O[C@@H](CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)CN1c2ccccc2CCc2ccccc21)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C34H30F6N2O6S/c1-46-32(33(35,36)37,25-11-3-2-4-12-25)31(43)47-27(21-41-49(44,45)28-19-17-26(18-20-28)48-34(38,39)40)22-42-29-13-7-5-9-23(29)15-16-24-10-6-8-14-30(24)42/h2-14,17-20,27,41H,15-16,21-22H2,1H3/t27-,32-/m0/s1
• InChIKey: GMBHTGNSFBLNKW-UCGGBYDDSA-N
• XLogP: 6.82
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.68
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(2R)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 158297246) is [(2R)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(2R)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(2R)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@](C(=O)O[C@@H](CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1)CN1c2ccccc2CCc2ccccc21)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(2R)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is GMBHTGNSFBLNKW-UCGGBYDDSA-N. The full InChI is InChI=1S/C34H30F6N2O6S/c1-46-32(33(35,36)37,25-11-3-2-4-12-25)31(43)47-27(21-41-49(44,45)28-19-17-26(18-20-28)48-34(38,39)40)22-42-29-13-7-5-9-23(29)15-16-24-10-6-8-14-30(24)42/h2-14,17-20,27,41H,15-16,21-22H2,1H3/t27-,32-/m0/s1.

What are the key properties of [(2R)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(2R)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 708.68 g/mol, XLogP of 6.82, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 158297246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).