5-oxo-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide

C7H12F3N3O3S — CID 114810090

IUPAC5-oxo-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
SMILESO=C1CCN(S(=O)(=O)NCC(F)(F)F)CCN1
InChIInChI=1S/C7H12F3N3O3S/c8-7(9,10)5-12-17(15,16)13-3-1-6(14)11-2-4-13/h12H,1-5H2,(H,11,14)
InChIKeyFOLFYMWRKGPZOZ-UHFFFAOYSA-N
MW275.25 g/mol
LogP-0.80
Rot. Bonds3

About 5-oxo-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide

5-oxo-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide (PubChem CID 114810090) has the molecular formula C7H12F3N3O3S and a molecular weight of 275.25 g/mol. Its IUPAC name is 5-oxo-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound Name5-oxo-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
PubChem CID114810090
Molecular FormulaC7H12F3N3O3S
Molecular Weight275.25 g/mol
Exact Mass275.06
IUPAC Name5-oxo-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
SMILESO=C1CCN(S(=O)(=O)NCC(F)(F)F)CCN1
InChIInChI=1S/C7H12F3N3O3S/c8-7(9,10)5-12-17(15,16)13-3-1-6(14)11-2-4-13/h12H,1-5H2,(H,11,14)
InChIKeyFOLFYMWRKGPZOZ-UHFFFAOYSA-N
XLogP-0.80
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
The IUPAC name of 5-oxo-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide (CID 114810090) is 5-oxo-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for 5-oxo-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
The canonical SMILES for 5-oxo-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide is O=C1CCN(S(=O)(=O)NCC(F)(F)F)CCN1.
What is the InChIKey of 5-oxo-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
The InChIKey is FOLFYMWRKGPZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N3O3S/c8-7(9,10)5-12-17(15,16)13-3-1-6(14)11-2-4-13/h12H,1-5H2,(H,11,14).
What are the key properties of 5-oxo-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
5-oxo-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide has a molecular weight of 275.25 g/mol, XLogP of -0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 114810090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).