(1R,2S,6S)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol

C30H34F3N3O3S — CID 166592831

About (1R,2S,6S)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol

(1R,2S,6S)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol (PubChem CID 166592831) has the molecular formula C30H34F3N3O3S and a molecular weight of 573.68 g/mol. Its IUPAC name is (1R,2S,6S)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: (1R,2S,6S)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
• PubChem CID: 166592831
• Molecular Formula: C30H34F3N3O3S
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.23
• IUPAC Name: (1R,2S,6S)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
• SMILES: CCCN=S(=O)(N[C@H]1CCC[C@H](N2c3ccccc3CCc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C30H34F3N3O3S/c1-2-20-34-40(38,24-18-16-23(17-19-24)39-30(31,32)33)35-25-10-7-13-28(29(25)37)36-26-11-5-3-8-21(26)14-15-22-9-4-6-12-27(22)36/h3-6,8-9,11-12,16-19,25,28-29,37H,2,7,10,13-15,20H2,1H3,(H,34,35,38)/t25-,28-,29-,40?/m0/s1
• InChIKey: DBXNXSVQNOJPJS-HCNUGACNSA-N
• XLogP: 6.55
• TPSA: 74.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol?

The IUPAC name of (1R,2S,6S)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol (CID 166592831) is (1R,2S,6S)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol.

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

The canonical SMILES for (1R,2S,6S)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol is CCCN=S(=O)(N[C@H]1CCC[C@H](N2c3ccccc3CCc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1.

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

The InChIKey is DBXNXSVQNOJPJS-HCNUGACNSA-N. The full InChI is InChI=1S/C30H34F3N3O3S/c1-2-20-34-40(38,24-18-16-23(17-19-24)39-30(31,32)33)35-25-10-7-13-28(29(25)37)36-26-11-5-3-8-21(26)14-15-22-9-4-6-12-27(22)36/h3-6,8-9,11-12,16-19,25,28-29,37H,2,7,10,13-15,20H2,1H3,(H,34,35,38)/t25-,28-,29-,40?/m0/s1.

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

(1R,2S,6S)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol has a molecular weight of 573.68 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,6S)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol is sourced from PubChem (CID 166592831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).