4-(trifluoromethylsulfonyl)-1,4-diazepan-2-one

C6H9F3N2O3S — CID 65366521

IUPAC4-(trifluoromethylsulfonyl)-1,4-diazepan-2-one
SMILESO=C1CN(S(=O)(=O)C(F)(F)F)CCCN1
InChIInChI=1S/C6H9F3N2O3S/c7-6(8,9)15(13,14)11-3-1-2-10-5(12)4-11/h1-4H2,(H,10,12)
InChIKeyFVNCDSSIDCNZDI-UHFFFAOYSA-N
MW246.21 g/mol
LogP-0.34
Rot. Bonds1

About 4-(trifluoromethylsulfonyl)-1,4-diazepan-2-one

4-(trifluoromethylsulfonyl)-1,4-diazepan-2-one (PubChem CID 65366521) has the molecular formula C6H9F3N2O3S and a molecular weight of 246.21 g/mol. Its IUPAC name is 4-(trifluoromethylsulfonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(trifluoromethylsulfonyl)-1,4-diazepan-2-one
PubChem CID65366521
Molecular FormulaC6H9F3N2O3S
Molecular Weight246.21 g/mol
Exact Mass246.03
IUPAC Name4-(trifluoromethylsulfonyl)-1,4-diazepan-2-one
SMILESO=C1CN(S(=O)(=O)C(F)(F)F)CCCN1
InChIInChI=1S/C6H9F3N2O3S/c7-6(8,9)15(13,14)11-3-1-2-10-5(12)4-11/h1-4H2,(H,10,12)
InChIKeyFVNCDSSIDCNZDI-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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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfonyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(trifluoromethylsulfonyl)-1,4-diazepan-2-one (CID 65366521) is 4-(trifluoromethylsulfonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(trifluoromethylsulfonyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(trifluoromethylsulfonyl)-1,4-diazepan-2-one is O=C1CN(S(=O)(=O)C(F)(F)F)CCCN1.
What is the InChIKey of 4-(trifluoromethylsulfonyl)-1,4-diazepan-2-one?
The InChIKey is FVNCDSSIDCNZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O3S/c7-6(8,9)15(13,14)11-3-1-2-10-5(12)4-11/h1-4H2,(H,10,12).
What are the key properties of 4-(trifluoromethylsulfonyl)-1,4-diazepan-2-one?
4-(trifluoromethylsulfonyl)-1,4-diazepan-2-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 4-(trifluoromethylsulfonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 65366521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).