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

C21H15F3N2O5S — CID 139467264

IUPACN-methyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1
InChIInChI=1S/C21H15F3N2O5S/c1-25-32(28,29)15-4-2-3-12(9-15)13-5-7-18-16(10-13)20(27)26-17-11-14(31-21(22,23)24)6-8-19(17)30-18/h2-11,25H,1H3,(H,26,27)
InChIKeyZHDDUSVGTZYXIU-UHFFFAOYSA-N
MW464.42 g/mol
LogP4.52
Rot. Bonds4

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

N-methyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide (PubChem CID 139467264) has the molecular formula C21H15F3N2O5S and a molecular weight of 464.42 g/mol. Its IUPAC name is N-methyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide
PubChem CID139467264
Molecular FormulaC21H15F3N2O5S
Molecular Weight464.42 g/mol
Exact Mass464.07
IUPAC NameN-methyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1
InChIInChI=1S/C21H15F3N2O5S/c1-25-32(28,29)15-4-2-3-12(9-15)13-5-7-18-16(10-13)20(27)26-17-11-14(31-21(22,23)24)6-8-19(17)30-18/h2-11,25H,1H3,(H,26,27)
InChIKeyZHDDUSVGTZYXIU-UHFFFAOYSA-N
XLogP4.52
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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 NCGC00373057
CID 139467551
US11649218, Example NCGC00356665
CID 139467712
US11649218, Example NCGC00356666
CID 139467935
US11649218, Example NCGC00411876
CID 139479001
N-(2,5-Dimethoxyphenyl)-2-fluoro-5-[(2-phenylethyl)sulfamoyl]benzamide
CID 4609696
US11649218, Example NCGC00373064
CID 139467412

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide?
The IUPAC name of N-methyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide (CID 139467264) is N-methyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide is CNS(=O)(=O)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1.
What is the InChIKey of N-methyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide?
The InChIKey is ZHDDUSVGTZYXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O5S/c1-25-32(28,29)15-4-2-3-12(9-15)13-5-7-18-16(10-13)20(27)26-17-11-14(31-21(22,23)24)6-8-19(17)30-18/h2-11,25H,1H3,(H,26,27).
What are the key properties of N-methyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide?
N-methyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide has a molecular weight of 464.42 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide is sourced from PubChem (CID 139467264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).