N,N-dimethyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide

C22H17F3N2O5S — CID 139467551

IUPACN,N-dimethyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1
InChIInChI=1S/C22H17F3N2O5S/c1-27(2)33(29,30)16-5-3-4-13(10-16)14-6-8-19-17(11-14)21(28)26-18-12-15(32-22(23,24)25)7-9-20(18)31-19/h3-12H,1-2H3,(H,26,28)
InChIKeyZJYAAHHFEYSDBG-UHFFFAOYSA-N
MW478.45 g/mol
LogP4.86
Rot. Bonds4

About N,N-dimethyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide

N,N-dimethyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide (PubChem CID 139467551) has the molecular formula C22H17F3N2O5S and a molecular weight of 478.45 g/mol. Its IUPAC name is N,N-dimethyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide
PubChem CID139467551
Molecular FormulaC22H17F3N2O5S
Molecular Weight478.45 g/mol
Exact Mass478.08
IUPAC NameN,N-dimethyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1
InChIInChI=1S/C22H17F3N2O5S/c1-27(2)33(29,30)16-5-3-4-13(10-16)14-6-8-19-17(11-14)21(28)26-18-12-15(32-22(23,24)25)7-9-20(18)31-19/h3-12H,1-2H3,(H,26,28)
InChIKeyZJYAAHHFEYSDBG-UHFFFAOYSA-N
XLogP4.86
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-2-methoxybenzamide
CID 56969290
3-[benzyl-(2-methoxyphenyl)sulfamoyl]-N-(2,5-dimethoxyphenyl)benzamide
CID 2469146
N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-4-methoxybenzamide
CID 71747642
2-(4-fluoro-2-methylphenoxy)-N-(3-sulfamoylphenyl)-5-(trifluoromethyl)benzamide
CID 90465872
N-(3-sulfamoylphenyl)-2-(o-tolyloxy)-5-
CID 90466027
2-(4-propan-2-yloxyphenoxy)-N-(3-sulfamoylphenyl)-5-(trifluoromethyl)benzamide
CID 90466173
N-(3-sulfamoylphenyl)-2-[4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)benzamide
CID 90466174
2-(4-(difluoromethoxy)phenoxy)-N-(3-
CID 90466176
2-(4-methoxyphenoxy)-N-(3-sulfamoylphenyl)-
CID 90468046
2-(4-ethoxyphenoxy)-N-(3-sulfamoylphenyl)-5-
CID 90468047
US11649218, Example NCGC00373056
CID 139467264
US11649218, Example NCGC00356665
CID 139467712

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide (CID 139467551) is N,N-dimethyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide is CN(C)S(=O)(=O)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1.
What is the InChIKey of N,N-dimethyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide?
The InChIKey is ZJYAAHHFEYSDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O5S/c1-27(2)33(29,30)16-5-3-4-13(10-16)14-6-8-19-17(11-14)21(28)26-18-12-15(32-22(23,24)25)7-9-20(18)31-19/h3-12H,1-2H3,(H,26,28).
What are the key properties of N,N-dimethyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide?
N,N-dimethyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide has a molecular weight of 478.45 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide is sourced from PubChem (CID 139467551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).