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

C26H26F3N3O2S — CID 166592840

IUPAC3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine
SMILES[H]N=S(=O)(NC1CCC(N2c3ccccc3CCc3ccccc32)C1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H26F3N3O2S/c27-26(28,29)34-22-13-15-23(16-14-22)35(30,33)31-20-11-12-21(17-20)32-24-7-3-1-5-18(24)9-10-19-6-2-4-8-25(19)32/h1-8,13-16,20-21H,9-12,17H2,(H2,30,31,33)
InChIKeyPRZSVWSIQQJJBZ-UHFFFAOYSA-N
MW501.57 g/mol
LogP6.35
Rot. Bonds5

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

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine (PubChem CID 166592840) has the molecular formula C26H26F3N3O2S and a molecular weight of 501.57 g/mol. Its IUPAC name is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine.

Molecular Properties

Compound Name3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine
PubChem CID166592840
Molecular FormulaC26H26F3N3O2S
Molecular Weight501.57 g/mol
Exact Mass501.17
IUPAC Name3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine
SMILES[H]N=S(=O)(NC1CCC(N2c3ccccc3CCc3ccccc32)C1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H26F3N3O2S/c27-26(28,29)34-22-13-15-23(16-14-22)35(30,33)31-20-11-12-21(17-20)32-24-7-3-1-5-18(24)9-10-19-6-2-4-8-25(19)32/h1-8,13-16,20-21H,9-12,17H2,(H2,30,31,33)
InChIKeyPRZSVWSIQQJJBZ-UHFFFAOYSA-N
XLogP6.35
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclopentyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 71263416
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine
CID 166592377
N-[(1R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 78323204
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-methylphenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
CID 166592957
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-N,N-dimethyl-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidine-1-carboxamide
CID 166592826
N-[(1R,2R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 118374266
N-[(2R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 146830114
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
N-[(4R,5S)-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 140905110
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(4-nitrophenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
CID 166592834
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(1,3-thiazol-2-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
CID 166592448
N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N'-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]ethane-1,2-diamine
CID 166592355

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine?
The IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine (CID 166592840) is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine.
What is the SMILES notation for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine?
The canonical SMILES for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine is [H]N=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-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine?
The InChIKey is PRZSVWSIQQJJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O2S/c27-26(28,29)34-22-13-15-23(16-14-22)35(30,33)31-20-11-12-21(17-20)32-24-7-3-1-5-18(24)9-10-19-6-2-4-8-25(19)32/h1-8,13-16,20-21H,9-12,17H2,(H2,30,31,33).
What are the key properties of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine?
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine has a molecular weight of 501.57 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 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-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine is sourced from PubChem (CID 166592840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).