N-[(1R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide

C27H27F3N2O3S — CID 78323204

IUPACN-[(1R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3CCc3ccccc32)C1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H27F3N2O3S/c28-27(29,30)35-23-14-16-24(17-15-23)36(33,34)31-21-8-5-9-22(18-21)32-25-10-3-1-6-19(25)12-13-20-7-2-4-11-26(20)32/h1-4,6-7,10-11,14-17,21-22,31H,5,8-9,12-13,18H2/t21-,22+/m1/s1
InChIKeyWDTHSVMFQZAFNG-YADHBBJMSA-N
MW516.59 g/mol
LogP6.11
Rot. Bonds5

About N-[(1R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(1R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 78323204) has the molecular formula C27H27F3N2O3S and a molecular weight of 516.59 g/mol. Its IUPAC name is N-[(1R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID78323204
Molecular FormulaC27H27F3N2O3S
Molecular Weight516.59 g/mol
Exact Mass516.17
IUPAC NameN-[(1R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3CCc3ccccc32)C1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H27F3N2O3S/c28-27(29,30)35-23-14-16-24(17-15-23)36(33,34)31-21-8-5-9-22(18-21)32-25-10-3-1-6-19(25)12-13-20-7-2-4-11-26(20)32/h1-4,6-7,10-11,14-17,21-22,31H,5,8-9,12-13,18H2/t21-,22+/m1/s1
InChIKeyWDTHSVMFQZAFNG-YADHBBJMSA-N
XLogP6.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(1R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 78323204) is N-[(1R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(1R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3CCc3ccccc32)C1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(1R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is WDTHSVMFQZAFNG-YADHBBJMSA-N. The full InChI is InChI=1S/C27H27F3N2O3S/c28-27(29,30)35-23-14-16-24(17-15-23)36(33,34)31-21-8-5-9-22(18-21)32-25-10-3-1-6-19(25)12-13-20-7-2-4-11-26(20)32/h1-4,6-7,10-11,14-17,21-22,31H,5,8-9,12-13,18H2/t21-,22+/m1/s1.
What are the key properties of N-[(1R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(1R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 516.59 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 78323204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).