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

C9H15F3N2O3S — CID 83058520

IUPAC1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(S(=O)(=O)CCCC(F)(F)F)CCN1
InChIInChI=1S/C9H15F3N2O3S/c10-9(11,12)3-1-7-18(16,17)14-5-2-8(15)13-4-6-14/h1-7H2,(H,13,15)
InChIKeyMLADGQKREJDWPE-UHFFFAOYSA-N
MW288.29 g/mol
LogP0.48
Rot. Bonds4

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

1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-5-one (PubChem CID 83058520) has the molecular formula C9H15F3N2O3S and a molecular weight of 288.29 g/mol. Its IUPAC name is 1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-5-one
PubChem CID83058520
Molecular FormulaC9H15F3N2O3S
Molecular Weight288.29 g/mol
Exact Mass288.08
IUPAC Name1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-5-one
SMILESO=C1CCN(S(=O)(=O)CCCC(F)(F)F)CCN1
InChIInChI=1S/C9H15F3N2O3S/c10-9(11,12)3-1-7-18(16,17)14-5-2-8(15)13-4-6-14/h1-7H2,(H,13,15)
InChIKeyMLADGQKREJDWPE-UHFFFAOYSA-N
XLogP0.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-5-one (CID 83058520) is 1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-5-one is O=C1CCN(S(=O)(=O)CCCC(F)(F)F)CCN1.
What is the InChIKey of 1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-5-one?
The InChIKey is MLADGQKREJDWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3S/c10-9(11,12)3-1-7-18(16,17)14-5-2-8(15)13-4-6-14/h1-7H2,(H,13,15).
What are the key properties of 1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-5-one?
1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-5-one has a molecular weight of 288.29 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,4-trifluorobutylsulfonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 83058520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).