3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-N-phenylpiperidine-1-sulfonamide

C33H34F3N5O5S2 — CID 166592764

IUPAC3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-N-phenylpiperidine-1-sulfonamide
SMILESCN=S(=O)(NC1CN(S(=O)(=O)Nc2ccccc2)CC(N2c3ccccc3CCc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C33H34F3N5O5S2/c1-37-47(43,27-19-17-26(18-20-27)46-33(34,35)36)39-28-21-40(48(44,45)38-25-11-3-2-4-12-25)22-31(32(28)42)41-29-13-7-5-9-23(29)15-16-24-10-6-8-14-30(24)41/h2-14,17-20,28,31-32,38,42H,15-16,21-22H2,1H3,(H,37,39,43)
InChIKeyNVFPHVRQZWHWFW-UHFFFAOYSA-N
MW701.79 g/mol
LogP5.25
Rot. Bonds8

About 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-N-phenylpiperidine-1-sulfonamide

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-N-phenylpiperidine-1-sulfonamide (PubChem CID 166592764) has the molecular formula C33H34F3N5O5S2 and a molecular weight of 701.79 g/mol. Its IUPAC name is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-N-phenylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-N-phenylpiperidine-1-sulfonamide
PubChem CID166592764
Molecular FormulaC33H34F3N5O5S2
Molecular Weight701.79 g/mol
Exact Mass701.20
IUPAC Name3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-N-phenylpiperidine-1-sulfonamide
SMILESCN=S(=O)(NC1CN(S(=O)(=O)Nc2ccccc2)CC(N2c3ccccc3CCc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C33H34F3N5O5S2/c1-37-47(43,27-19-17-26(18-20-27)46-33(34,35)36)39-28-21-40(48(44,45)38-25-11-3-2-4-12-25)22-31(32(28)42)41-29-13-7-5-9-23(29)15-16-24-10-6-8-14-30(24)41/h2-14,17-20,28,31-32,38,42H,15-16,21-22H2,1H3,(H,37,39,43)
InChIKeyNVFPHVRQZWHWFW-UHFFFAOYSA-N
XLogP5.25
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.79
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-N-phenyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-sulfonamide
CID 140905128
(1R,2S,6R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592655
2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592384
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-fluorophenyl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
CID 166592630
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-1-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 166592936
(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
(1R,2R,6S)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-propyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592700
[4-hydroxy-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidin-1-yl]-phenylmethanone
CID 166592429
(3S,4S,5R)-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-yloxan-4-ol
CID 166592570
4-hydroxy-N,N-dimethyl-3-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-5-phenoxazin-10-ylpiperidine-1-carboxamide
CID 166592696
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)-N-[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]cyclopentan-1-amine
CID 166592377

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-N-phenylpiperidine-1-sulfonamide?
The IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-N-phenylpiperidine-1-sulfonamide (CID 166592764) is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-N-phenylpiperidine-1-sulfonamide.
What is the SMILES notation for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-N-phenylpiperidine-1-sulfonamide?
The canonical SMILES for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-N-phenylpiperidine-1-sulfonamide is CN=S(=O)(NC1CN(S(=O)(=O)Nc2ccccc2)CC(N2c3ccccc3CCc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-N-phenylpiperidine-1-sulfonamide?
The InChIKey is NVFPHVRQZWHWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O5S2/c1-37-47(43,27-19-17-26(18-20-27)46-33(34,35)36)39-28-21-40(48(44,45)38-25-11-3-2-4-12-25)22-31(32(28)42)41-29-13-7-5-9-23(29)15-16-24-10-6-8-14-30(24)41/h2-14,17-20,28,31-32,38,42H,15-16,21-22H2,1H3,(H,37,39,43).
What are the key properties of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-N-phenylpiperidine-1-sulfonamide?
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-N-phenylpiperidine-1-sulfonamide has a molecular weight of 701.79 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-N-phenylpiperidine-1-sulfonamide is sourced from PubChem (CID 166592764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).