1,1,1-trifluoro-N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide

C14H17F3N2O4S — CID 67459000

IUPAC1,1,1-trifluoro-N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide
SMILESCC1CCN(Cc2ccccc2NS(=O)(=O)C(F)(F)F)C(=O)OC1
InChIInChI=1S/C14H17F3N2O4S/c1-10-6-7-19(13(20)23-9-10)8-11-4-2-3-5-12(11)18-24(21,22)14(15,16)17/h2-5,10,18H,6-9H2,1H3
InChIKeyGHEMXYYYOKROAG-UHFFFAOYSA-N
MW366.36 g/mol
LogP2.93
Rot. Bonds4

About 1,1,1-trifluoro-N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide (PubChem CID 67459000) has the molecular formula C14H17F3N2O4S and a molecular weight of 366.36 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide
PubChem CID67459000
Molecular FormulaC14H17F3N2O4S
Molecular Weight366.36 g/mol
Exact Mass366.09
IUPAC Name1,1,1-trifluoro-N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide
SMILESCC1CCN(Cc2ccccc2NS(=O)(=O)C(F)(F)F)C(=O)OC1
InChIInChI=1S/C14H17F3N2O4S/c1-10-6-7-19(13(20)23-9-10)8-11-4-2-3-5-12(11)18-24(21,22)14(15,16)17/h2-5,10,18H,6-9H2,1H3
InChIKeyGHEMXYYYOKROAG-UHFFFAOYSA-N
XLogP2.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1,1-trifluoro-N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide with MolForge

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Related Compounds

4-Ethyl-3-[2-(trifluoromethanesulfonylamino)benzyl]-2-oxazolidinone
CID 11667497
1,1,1-trifluoro-N-[2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenyl]methanesulfonamide
CID 50943393
5-Ethyl-3-[2-(trifluoromethanesulfonylamino)benzyl]-2-oxazolidinone
CID 50943396
3-[2-(Trifluoromethanesulfonylamino)benzyl]-[1,3]-oxazinan-2-one
CID 50943475
1,1,1-trifluoro-N-[2-[(4-oxo-1,3-oxazinan-3-yl)methyl]phenyl]methanesulfonamide
CID 66709511
3-{2-[N-(propoxycarbonyl)-N-(trifluoromethanesulfonyl)amino]benzyl)-[1,3]-oxazinan-2-one
CID 67458997
3-(2-[N-(isobutoxycarbonyl)-N-(trifluoromethanesulfonyl)amino]benzyl)-6-methyl-[1,3]-oxazepan-2-one
CID 67460004
5-Methyl-3-[2-(trifluoromethanesulfonylamino)benzyl]-4-oxazolin-2-one
CID 69237972
3-{2-[N-(isobutoxycarbonyl)-N-(trifluoromethanesulfonyl)amino]benzyl}-5-methyl-4-oxazolin-2-one
CID 69239883
4-Methoxy-5,5-dimethyl-3-[2-(trifluoromethanesulfonylamino)benzyl]oxazolidin-2-one
CID 69240910
4-ethyl-3-{2-[N-(isobutoxycarbonyl)-N-(trifluoromethanesulfonyl)amino]benzyl}-2-oxazolidinone
CID 69241062
4,4-Dimethyl-3-[2-(trifluoromethanesulfonylamino)benzyl]-2-oxazolidinone
CID 69241378

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide (CID 67459000) is 1,1,1-trifluoro-N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide is CC1CCN(Cc2ccccc2NS(=O)(=O)C(F)(F)F)C(=O)OC1.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide?
The InChIKey is GHEMXYYYOKROAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O4S/c1-10-6-7-19(13(20)23-9-10)8-11-4-2-3-5-12(11)18-24(21,22)14(15,16)17/h2-5,10,18H,6-9H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide has a molecular weight of 366.36 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[(6-methyl-2-oxo-1,3-oxazepan-3-yl)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 67459000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).