4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide

C11H19F3N2O2S — CID 103371925

IUPAC4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCNCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C11H19F3N2O2S/c12-11(13,14)9-7-15-3-4-16(8-9)10-1-5-19(17,18)6-2-10/h9-10,15H,1-8H2
InChIKeyBBANQJXCCXYEKJ-UHFFFAOYSA-N
MW300.35 g/mol
LogP0.65
Rot. Bonds1

About 4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide

4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide (PubChem CID 103371925) has the molecular formula C11H19F3N2O2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide
PubChem CID103371925
Molecular FormulaC11H19F3N2O2S
Molecular Weight300.35 g/mol
Exact Mass300.11
IUPAC Name4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCNCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C11H19F3N2O2S/c12-11(13,14)9-7-15-3-4-16(8-9)10-1-5-19(17,18)6-2-10/h9-10,15H,1-8H2
InChIKeyBBANQJXCCXYEKJ-UHFFFAOYSA-N
XLogP0.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-Trifluoro-2-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]propan-1-amine
CID 103366490
1-(3-Methylsulfonylpropyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103371985
3-Methyl-3-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiolane 1,1-dioxide
CID 103371992
3-[[6-(Trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide
CID 103372004
3-[6-(Trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide
CID 103372051
1-(1-Methylsulfonylpropan-2-yl)-6-(trifluoromethyl)-1,4-diazepane
CID 103372064
1-(2-Methyl-2-methylsulfonylpropyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103372084
2-[[6-(Trifluoromethyl)-1,4-diazepan-1-yl]methyl]thiolane 1,1-dioxide
CID 103372099
4-[6-(Trifluoromethyl)-1,4-diazepan-1-yl]thiane 1-oxide
CID 103372130
1-(4-Methylsulfinylbutan-2-yl)-6-(trifluoromethyl)-1,4-diazepane
CID 103372139
2-(1,1-Dioxo-1,4-thiazepan-4-yl)-1,1,1-trifluoropentan-3-amine
CID 105560958
2-(1,1-Dioxo-1,4-thiazepan-4-yl)-3,3,3-trifluoropropan-1-amine
CID 105560971

Frequently Asked Questions

What is the IUPAC name of 4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide?
The IUPAC name of 4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide (CID 103371925) is 4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide?
The canonical SMILES for 4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide is O=S1(=O)CCC(N2CCNCC(C(F)(F)F)C2)CC1.
What is the InChIKey of 4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide?
The InChIKey is BBANQJXCCXYEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2S/c12-11(13,14)9-7-15-3-4-16(8-9)10-1-5-19(17,18)6-2-10/h9-10,15H,1-8H2.
What are the key properties of 4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide?
4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide has a molecular weight of 300.35 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide is sourced from PubChem (CID 103371925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).