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

C20H13F3N2O5S — CID 139479202

IUPAC3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1
InChIInChI=1S/C20H13F3N2O5S/c21-20(22,23)30-13-5-7-18-16(10-13)25-19(26)15-9-12(4-6-17(15)29-18)11-2-1-3-14(8-11)31(24,27)28/h1-10H,(H,25,26)(H2,24,27,28)
InChIKeyMDFLPBJIVHTGAZ-UHFFFAOYSA-N
MW450.39 g/mol
LogP4.26
Rot. Bonds3

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

3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide (PubChem CID 139479202) has the molecular formula C20H13F3N2O5S and a molecular weight of 450.39 g/mol. Its IUPAC name is 3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide
PubChem CID139479202
Molecular FormulaC20H13F3N2O5S
Molecular Weight450.39 g/mol
Exact Mass450.05
IUPAC Name3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1
InChIInChI=1S/C20H13F3N2O5S/c21-20(22,23)30-13-5-7-18-16(10-13)25-19(26)15-9-12(4-6-17(15)29-18)11-2-1-3-14(8-11)31(24,27)28/h1-10H,(H,25,26)(H2,24,27,28)
InChIKeyMDFLPBJIVHTGAZ-UHFFFAOYSA-N
XLogP4.26
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 54.26
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-fluorophenoxy)-N-(3-sulfamoylphenyl)-5-(trifluoromethyl)benzamide
CID 90467629
2-(2,4-difluorophenoxy)-N-(3-sulfamoylphenyl)-5-(trifluoromethyl)benzamide
CID 90467630
2-(4-methoxyphenoxy)-N-(3-sulfamoylphenyl)-
CID 90468046
2-(4-ethoxyphenoxy)-N-(3-sulfamoylphenyl)-5-
CID 90468047
US11649218, Example NCGC00373056
CID 139467264
US11649218, Example NCGC00373057
CID 139467551
US11649218, Example NCGC00356665
CID 139467712
US11649218, Example NCGC00356666
CID 139467935

Frequently Asked Questions

What is the IUPAC name of 3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide?
The IUPAC name of 3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide (CID 139479202) is 3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide.
What is the SMILES notation for 3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide?
The canonical SMILES for 3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1.
What is the InChIKey of 3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide?
The InChIKey is MDFLPBJIVHTGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O5S/c21-20(22,23)30-13-5-7-18-16(10-13)25-19(26)15-9-12(4-6-17(15)29-18)11-2-1-3-14(8-11)31(24,27)28/h1-10H,(H,25,26)(H2,24,27,28).
What are the key properties of 3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide?
3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide has a molecular weight of 450.39 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]benzenesulfonamide is sourced from PubChem (CID 139479202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).