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

C21H15F3N2O5S — CID 139467712

IUPACN-[3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1
InChIInChI=1S/C21H15F3N2O5S/c1-32(28,29)26-14-4-2-3-12(9-14)13-5-7-18-16(10-13)20(27)25-17-11-15(31-21(22,23)24)6-8-19(17)30-18/h2-11,26H,1H3,(H,25,27)
InChIKeyQNARWRAZOKJFIV-UHFFFAOYSA-N
MW464.42 g/mol
LogP4.98
Rot. Bonds4

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

N-[3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide (PubChem CID 139467712) has the molecular formula C21H15F3N2O5S and a molecular weight of 464.42 g/mol. Its IUPAC name is N-[3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide
PubChem CID139467712
Molecular FormulaC21H15F3N2O5S
Molecular Weight464.42 g/mol
Exact Mass464.07
IUPAC NameN-[3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1
InChIInChI=1S/C21H15F3N2O5S/c1-32(28,29)26-14-4-2-3-12(9-14)13-5-7-18-16(10-13)20(27)25-17-11-15(31-21(22,23)24)6-8-19(17)30-18/h2-11,26H,1H3,(H,25,27)
InChIKeyQNARWRAZOKJFIV-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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Related Compounds

N-[3-(2,5-Dimethoxybenzyloxy)-4-[methyl(methylsulfonyl)amino]phenyl]-4-methoxybenzamide
CID 56961782
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-2-methoxybenzamide
CID 56969290
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethyl)benzamide
CID 56969935
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 56969936
N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-(methanesulfonamido)phenyl]-4-methoxybenzamide
CID 71747456
N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-4-methoxybenzamide
CID 71747642
N-[3-[(2,5-dimethoxyphenyl)methoxy]-4-[methyl(trifluoromethylsulfonyl)amino]phenyl]-4-iodobenzamide
CID 71747644
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 56969066
N-[3-[(2,5-dimethylphenyl)methoxy]-4-[methyl(methylsulfonyl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
CID 56969515
4-methoxy-N-[4-[methyl(methylsulfonyl)amino]-3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]benzamide
CID 67282509
4-iodo-N-[4-[methyl(methylsulfonyl)amino]-3-[[2-methyl-5-(trifluoromethyl)phenyl]methoxy]phenyl]benzamide
CID 67283044
US11649218, Example NCGC00373056
CID 139467264

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide (CID 139467712) is N-[3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1.
What is the InChIKey of N-[3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide?
The InChIKey is QNARWRAZOKJFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O5S/c1-32(28,29)26-14-4-2-3-12(9-14)13-5-7-18-16(10-13)20(27)25-17-11-15(31-21(22,23)24)6-8-19(17)30-18/h2-11,26H,1H3,(H,25,27).
What are the key properties of N-[3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide?
N-[3-[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-[3-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 139467712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).