3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine

C27H28F3N3O2S — CID 166592377

About 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine (PubChem CID 166592377) has the molecular formula C27H28F3N3O2S and a molecular weight of 515.60 g/mol. Its IUPAC name is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine.

Molecular Properties

• Compound Name: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine
• PubChem CID: 166592377
• Molecular Formula: C27H28F3N3O2S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.19
• IUPAC Name: 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine
• SMILES: CN=S(=O)(NC1CCC(N2c3ccccc3CCc3ccccc32)C1)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C27H28F3N3O2S/c1-31-36(34,24-16-14-23(15-17-24)35-27(28,29)30)32-21-12-13-22(18-21)33-25-8-4-2-6-19(25)10-11-20-7-3-5-9-26(20)33/h2-9,14-17,21-22H,10-13,18H2,1H3,(H,31,32,34)
• InChIKey: GZBVTXSTJNQQDQ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine?

The IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine (CID 166592377) is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine.

What is the SMILES notation for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine?

The canonical SMILES for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine is CN=S(=O)(NC1CCC(N2c3ccccc3CCc3ccccc32)C1)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine?

The InChIKey is GZBVTXSTJNQQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O2S/c1-31-36(34,24-16-14-23(15-17-24)35-27(28,29)30)32-21-12-13-22(18-21)33-25-8-4-2-6-19(25)10-11-20-7-3-5-9-26(20)33/h2-9,14-17,21-22H,10-13,18H2,1H3,(H,31,32,34).

What are the key properties of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine?

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine has a molecular weight of 515.60 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine is sourced from PubChem (CID 166592377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).