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

C21H15F3N2O5S — CID 139467935

IUPACN-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cc1
InChIInChI=1S/C21H15F3N2O5S/c1-32(28,29)26-14-5-2-12(3-6-14)13-4-8-18-16(10-13)20(27)25-17-11-15(31-21(22,23)24)7-9-19(17)30-18/h2-11,26H,1H3,(H,25,27)
InChIKeyJRSXEPDPBVMVAC-UHFFFAOYSA-N
MW464.42 g/mol
LogP4.98
Rot. Bonds4

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

N-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide (PubChem CID 139467935) has the molecular formula C21H15F3N2O5S and a molecular weight of 464.42 g/mol. Its IUPAC name is N-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide
PubChem CID139467935
Molecular FormulaC21H15F3N2O5S
Molecular Weight464.42 g/mol
Exact Mass464.07
IUPAC NameN-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cc1
InChIInChI=1S/C21H15F3N2O5S/c1-32(28,29)26-14-5-2-12(3-6-14)13-4-8-18-16(10-13)20(27)25-17-11-15(31-21(22,23)24)7-9-19(17)30-18/h2-11,26H,1H3,(H,25,27)
InChIKeyJRSXEPDPBVMVAC-UHFFFAOYSA-N
XLogP4.98
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 ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide (CID 139467935) is N-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cc1.
What is the InChIKey of N-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide?
The InChIKey is JRSXEPDPBVMVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O5S/c1-32(28,29)26-14-5-2-12(3-6-14)13-4-8-18-16(10-13)20(27)25-17-11-15(31-21(22,23)24)7-9-19(17)30-18/h2-11,26H,1H3,(H,25,27).
What are the key properties of N-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide?
N-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide has a molecular weight of 464.42 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 139467935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).