(4R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-N-phenyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-sulfonamide

C32H31F3N4O6S2 — CID 140905128

IUPAC(4R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-N-phenyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-sulfonamide
SMILESO=S(=O)(NC1CN(S(=O)(=O)Nc2ccccc2)CC(N2c3ccccc3CCc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C32H31F3N4O6S2/c33-32(34,35)45-25-16-18-26(19-17-25)46(41,42)37-27-20-38(47(43,44)36-24-10-2-1-3-11-24)21-30(31(27)40)39-28-12-6-4-8-22(28)14-15-23-9-5-7-13-29(23)39/h1-13,16-19,27,30-31,36-37,40H,14-15,20-21H2/t27?,30?,31-/m0/s1
InChIKeyGLPWKZVGTLPENR-KFSYGSEBSA-N
MW688.75 g/mol
LogP4.57
Rot. Bonds8

About (4R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-N-phenyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-sulfonamide

(4R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-N-phenyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-sulfonamide (PubChem CID 140905128) has the molecular formula C32H31F3N4O6S2 and a molecular weight of 688.75 g/mol. Its IUPAC name is (4R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-N-phenyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-sulfonamide.

Molecular Properties

Compound Name(4R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-N-phenyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-sulfonamide
PubChem CID140905128
Molecular FormulaC32H31F3N4O6S2
Molecular Weight688.75 g/mol
Exact Mass688.16
IUPAC Name(4R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-N-phenyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-sulfonamide
SMILESO=S(=O)(NC1CN(S(=O)(=O)Nc2ccccc2)CC(N2c3ccccc3CCc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C32H31F3N4O6S2/c33-32(34,35)45-25-16-18-26(19-17-25)46(41,42)37-27-20-38(47(43,44)36-24-10-2-1-3-11-24)21-30(31(27)40)39-28-12-6-4-8-22(28)14-15-23-9-5-7-13-29(23)39/h1-13,16-19,27,30-31,36-37,40H,14-15,20-21H2/t27?,30?,31-/m0/s1
InChIKeyGLPWKZVGTLPENR-KFSYGSEBSA-N
XLogP4.57
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.75
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-[(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-(2-methylphenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
CID 166592957
(3S,4R,5R)-4-hydroxy-3-phenoxazin-10-yl-N-phenyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxamide
CID 155084025
N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-phenylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 140905174
N-[(3R,4R,5S)-1-cyclopropyl-4-hydroxy-5-phenothiazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 140905143
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)-1-(2-fluorophenyl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
CID 166592630
(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

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-N-phenyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-sulfonamide?
The IUPAC name of (4R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-N-phenyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-sulfonamide (CID 140905128) is (4R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-N-phenyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-sulfonamide.
What is the SMILES notation for (4R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-N-phenyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-sulfonamide?
The canonical SMILES for (4R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-N-phenyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-sulfonamide is O=S(=O)(NC1CN(S(=O)(=O)Nc2ccccc2)CC(N2c3ccccc3CCc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (4R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-N-phenyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-sulfonamide?
The InChIKey is GLPWKZVGTLPENR-KFSYGSEBSA-N. The full InChI is InChI=1S/C32H31F3N4O6S2/c33-32(34,35)45-25-16-18-26(19-17-25)46(41,42)37-27-20-38(47(43,44)36-24-10-2-1-3-11-24)21-30(31(27)40)39-28-12-6-4-8-22(28)14-15-23-9-5-7-13-29(23)39/h1-13,16-19,27,30-31,36-37,40H,14-15,20-21H2/t27?,30?,31-/m0/s1.
What are the key properties of (4R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-N-phenyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-sulfonamide?
(4R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-N-phenyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-sulfonamide has a molecular weight of 688.75 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-N-phenyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-sulfonamide is sourced from PubChem (CID 140905128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).