1-(trifluoromethylsulfonyl)-1,4-diazepan-5-one

C6H9F3N2O3S — CID 63004240

IUPAC1-(trifluoromethylsulfonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(S(=O)(=O)C(F)(F)F)CCN1
InChIInChI=1S/C6H9F3N2O3S/c7-6(8,9)15(13,14)11-3-1-5(12)10-2-4-11/h1-4H2,(H,10,12)
InChIKeyNENFKOWNCIQDRZ-UHFFFAOYSA-N
MW246.21 g/mol
LogP-0.34
Rot. Bonds1

About 1-(trifluoromethylsulfonyl)-1,4-diazepan-5-one

1-(trifluoromethylsulfonyl)-1,4-diazepan-5-one (PubChem CID 63004240) has the molecular formula C6H9F3N2O3S and a molecular weight of 246.21 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyl)-1,4-diazepan-5-one
PubChem CID63004240
Molecular FormulaC6H9F3N2O3S
Molecular Weight246.21 g/mol
Exact Mass246.03
IUPAC Name1-(trifluoromethylsulfonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(S(=O)(=O)C(F)(F)F)CCN1
InChIInChI=1S/C6H9F3N2O3S/c7-6(8,9)15(13,14)11-3-1-5(12)10-2-4-11/h1-4H2,(H,10,12)
InChIKeyNENFKOWNCIQDRZ-UHFFFAOYSA-N
XLogP-0.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(trifluoromethylsulfonylamino)ethyl]propanamide
CID 89425423
1-(Difluoromethylsulfonyl)-1,4-diazepan-5-one
CID 62734624
4-(Difluoromethylsulfonyl)-1,4-diazepan-2-one
CID 62896881
4-(Trifluoromethylsulfonyl)-1,4-diazepan-2-one
CID 65366521
1-(4,4,4-Trifluorobutylsulfonyl)-1,4-diazepan-5-one
CID 83058520
2,2,3,3-tetrafluoro-N-[2-(methanesulfonamido)ethyl]propanamide
CID 103732450
3-oxo-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
CID 113637306
2,2,3,3,3-pentafluoro-N-[2-(methanesulfonamido)ethyl]propanamide
CID 114038127
5-oxo-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
CID 114810090
3-[(2,2-difluoroacetyl)amino]-N-methylsulfonylpropanamide
CID 166180373
(2R)-2-(aminomethyl)-1-methylsulfonyl-1,4-diazepan-5-one
CID 68150943
1-Methylsulfonyl-1,4-diazepan-5-one
CID 60709226

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(trifluoromethylsulfonyl)-1,4-diazepan-5-one (CID 63004240) is 1-(trifluoromethylsulfonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(trifluoromethylsulfonyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(trifluoromethylsulfonyl)-1,4-diazepan-5-one is O=C1CCN(S(=O)(=O)C(F)(F)F)CCN1.
What is the InChIKey of 1-(trifluoromethylsulfonyl)-1,4-diazepan-5-one?
The InChIKey is NENFKOWNCIQDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O3S/c7-6(8,9)15(13,14)11-3-1-5(12)10-2-4-11/h1-4H2,(H,10,12).
What are the key properties of 1-(trifluoromethylsulfonyl)-1,4-diazepan-5-one?
1-(trifluoromethylsulfonyl)-1,4-diazepan-5-one has a molecular weight of 246.21 g/mol, XLogP of -0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 63004240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).