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

C6H10F2N2O3S — CID 62734624

IUPAC1-(difluoromethylsulfonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(S(=O)(=O)C(F)F)CCN1
InChIInChI=1S/C6H10F2N2O3S/c7-6(8)14(12,13)10-3-1-5(11)9-2-4-10/h6H,1-4H2,(H,9,11)
InChIKeyJKUZLUGMBRAXDH-UHFFFAOYSA-N
MW228.22 g/mol
LogP-0.64
Rot. Bonds2

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

1-(difluoromethylsulfonyl)-1,4-diazepan-5-one (PubChem CID 62734624) has the molecular formula C6H10F2N2O3S and a molecular weight of 228.22 g/mol. Its IUPAC name is 1-(difluoromethylsulfonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(difluoromethylsulfonyl)-1,4-diazepan-5-one
PubChem CID62734624
Molecular FormulaC6H10F2N2O3S
Molecular Weight228.22 g/mol
Exact Mass228.04
IUPAC Name1-(difluoromethylsulfonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(S(=O)(=O)C(F)F)CCN1
InChIInChI=1S/C6H10F2N2O3S/c7-6(8)14(12,13)10-3-1-5(11)9-2-4-10/h6H,1-4H2,(H,9,11)
InChIKeyJKUZLUGMBRAXDH-UHFFFAOYSA-N
XLogP-0.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(difluoromethylsulfonyl)-1,4-diazepan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfonyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(difluoromethylsulfonyl)-1,4-diazepan-5-one (CID 62734624) is 1-(difluoromethylsulfonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(difluoromethylsulfonyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(difluoromethylsulfonyl)-1,4-diazepan-5-one is O=C1CCN(S(=O)(=O)C(F)F)CCN1.
What is the InChIKey of 1-(difluoromethylsulfonyl)-1,4-diazepan-5-one?
The InChIKey is JKUZLUGMBRAXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2N2O3S/c7-6(8)14(12,13)10-3-1-5(11)9-2-4-10/h6H,1-4H2,(H,9,11).
What are the key properties of 1-(difluoromethylsulfonyl)-1,4-diazepan-5-one?
1-(difluoromethylsulfonyl)-1,4-diazepan-5-one has a molecular weight of 228.22 g/mol, XLogP of -0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 62734624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).