3-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol

C26H25F5N4O3S — CID 166592438

IUPAC3-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
SMILES[H]N=S(=O)(NC1CNCC(N2c3ccc(F)cc3CCc3cc(F)ccc32)C1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H25F5N4O3S/c27-17-3-9-22-15(11-17)1-2-16-12-18(28)4-10-23(16)35(22)24-14-33-13-21(25(24)36)34-39(32,37)20-7-5-19(6-8-20)38-26(29,30)31/h3-12,21,24-25,33,36H,1-2,13-14H2,(H2,32,34,37)
InChIKeyWFNRVTIAORMMBZ-UHFFFAOYSA-N
MW568.57 g/mol
LogP4.41
Rot. Bonds5

About 3-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol

3-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol (PubChem CID 166592438) has the molecular formula C26H25F5N4O3S and a molecular weight of 568.57 g/mol. Its IUPAC name is 3-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol.

Molecular Properties

Compound Name3-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
PubChem CID166592438
Molecular FormulaC26H25F5N4O3S
Molecular Weight568.57 g/mol
Exact Mass568.16
IUPAC Name3-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
SMILES[H]N=S(=O)(NC1CNCC(N2c3ccc(F)cc3CCc3cc(F)ccc32)C1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H25F5N4O3S/c27-17-3-9-22-15(11-17)1-2-16-12-18(28)4-10-23(16)35(22)24-14-33-13-21(25(24)36)34-39(32,37)20-7-5-19(6-8-20)38-26(29,30)31/h3-12,21,24-25,33,36H,1-2,13-14H2,(H2,32,34,37)
InChIKeyWFNRVTIAORMMBZ-UHFFFAOYSA-N
XLogP4.41
TPSA97.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.57
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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-[(3R,4R)-1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;N-[(3R,4R)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 158285854
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
N-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 123596834
N-[(4R,5S)-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 140905110
tert-butyl (3S,4R,5R)-4-hydroxy-3-phenoxazin-10-yl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 169430287
2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592384

Frequently Asked Questions

What is the IUPAC name of 3-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol?
The IUPAC name of 3-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol (CID 166592438) is 3-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol.
What is the SMILES notation for 3-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol?
The canonical SMILES for 3-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol is [H]N=S(=O)(NC1CNCC(N2c3ccc(F)cc3CCc3cc(F)ccc32)C1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol?
The InChIKey is WFNRVTIAORMMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F5N4O3S/c27-17-3-9-22-15(11-17)1-2-16-12-18(28)4-10-23(16)35(22)24-14-33-13-21(25(24)36)34-39(32,37)20-7-5-19(6-8-20)38-26(29,30)31/h3-12,21,24-25,33,36H,1-2,13-14H2,(H2,32,34,37).
What are the key properties of 3-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol?
3-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol has a molecular weight of 568.57 g/mol, XLogP of 4.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol is sourced from PubChem (CID 166592438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).