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

C6H10F2N2O3S — CID 62896881

IUPAC4-(difluoromethylsulfonyl)-1,4-diazepan-2-one
SMILESO=C1CN(S(=O)(=O)C(F)F)CCCN1
InChIInChI=1S/C6H10F2N2O3S/c7-6(8)14(12,13)10-3-1-2-9-5(11)4-10/h6H,1-4H2,(H,9,11)
InChIKeyTXYKVBODBJEYMM-UHFFFAOYSA-N
MW228.22 g/mol
LogP-0.64
Rot. Bonds2

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

4-(difluoromethylsulfonyl)-1,4-diazepan-2-one (PubChem CID 62896881) has the molecular formula C6H10F2N2O3S and a molecular weight of 228.22 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-1,4-diazepan-2-one
PubChem CID62896881
Molecular FormulaC6H10F2N2O3S
Molecular Weight228.22 g/mol
Exact Mass228.04
IUPAC Name4-(difluoromethylsulfonyl)-1,4-diazepan-2-one
SMILESO=C1CN(S(=O)(=O)C(F)F)CCCN1
InChIInChI=1S/C6H10F2N2O3S/c7-6(8)14(12,13)10-3-1-2-9-5(11)4-10/h6H,1-4H2,(H,9,11)
InChIKeyTXYKVBODBJEYMM-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

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Related Compounds

2-(4-methylsulfonyl-1,4-diazepan-1-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 32230663
2-[2-(methanesulfonamido)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 54961740
2-[3-[ethyl(methylsulfonyl)amino]propylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 61492565
1-(Difluoromethylsulfonyl)-1,4-diazepan-5-one
CID 62734624
1-(Trifluoromethylsulfonyl)-1,4-diazepan-5-one
CID 63004240
4-(Trifluoromethylsulfonyl)-1,4-diazepan-2-one
CID 65366521
N-[2-(methanesulfonamido)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958022
N-(3-sulfamoylpropyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958080
N-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958505
1-(4,4,4-Trifluorobutylsulfonyl)-1,4-diazepan-5-one
CID 83058520
4-(4,4,4-Trifluorobutylsulfonyl)-1,4-diazepan-2-one
CID 83059992
2,2,2-trifluoro-N-[3-(methanesulfonamido)propyl]acetamide
CID 103637532

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(difluoromethylsulfonyl)-1,4-diazepan-2-one (CID 62896881) is 4-(difluoromethylsulfonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(difluoromethylsulfonyl)-1,4-diazepan-2-one is O=C1CN(S(=O)(=O)C(F)F)CCCN1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-1,4-diazepan-2-one?
The InChIKey is TXYKVBODBJEYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2N2O3S/c7-6(8)14(12,13)10-3-1-2-9-5(11)4-10/h6H,1-4H2,(H,9,11).
What are the key properties of 4-(difluoromethylsulfonyl)-1,4-diazepan-2-one?
4-(difluoromethylsulfonyl)-1,4-diazepan-2-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 4-(difluoromethylsulfonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 62896881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).