1-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)-1,4-diazepane

C10H19F3N2O2S — CID 103372064

IUPAC1-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)-1,4-diazepane
SMILESCC(CS(C)(=O)=O)N1CCNCC(C(F)(F)F)C1
InChIInChI=1S/C10H19F3N2O2S/c1-8(7-18(2,16)17)15-4-3-14-5-9(6-15)10(11,12)13/h8-9,14H,3-7H2,1-2H3
InChIKeyOUWLFLQWPHPHHJ-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.50
Rot. Bonds3

About 1-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)-1,4-diazepane

1-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)-1,4-diazepane (PubChem CID 103372064) has the molecular formula C10H19F3N2O2S and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)-1,4-diazepane
PubChem CID103372064
Molecular FormulaC10H19F3N2O2S
Molecular Weight288.34 g/mol
Exact Mass288.11
IUPAC Name1-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)-1,4-diazepane
SMILESCC(CS(C)(=O)=O)N1CCNCC(C(F)(F)F)C1
InChIInChI=1S/C10H19F3N2O2S/c1-8(7-18(2,16)17)15-4-3-14-5-9(6-15)10(11,12)13/h8-9,14H,3-7H2,1-2H3
InChIKeyOUWLFLQWPHPHHJ-UHFFFAOYSA-N
XLogP0.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methylsulfonylethyl)-N'-propan-2-yl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 62555962
6-Methyl-3-(trifluoromethyl)-1,4-thiazepane 1,1-dioxide
CID 66225965
1,1,1-trifluoro-2-N-methyl-2-N-(2-methylsulfonylethyl)butane-2,3-diamine
CID 79842603
2-N-methyl-2-N-(2-methylsulfonylethyl)-1-N-(2,2,2-trifluoroethyl)propane-1,2-diamine
CID 79858608
4-[6-(Trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide
CID 103371925
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-(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
1-(2-Methylsulfinylethyl)-6-(trifluoromethyl)-1,4-diazepane
CID 103372129

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)-1,4-diazepane?
The IUPAC name of 1-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)-1,4-diazepane (CID 103372064) is 1-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)-1,4-diazepane.
What is the SMILES notation for 1-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)-1,4-diazepane?
The canonical SMILES for 1-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)-1,4-diazepane is CC(CS(C)(=O)=O)N1CCNCC(C(F)(F)F)C1.
What is the InChIKey of 1-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)-1,4-diazepane?
The InChIKey is OUWLFLQWPHPHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O2S/c1-8(7-18(2,16)17)15-4-3-14-5-9(6-15)10(11,12)13/h8-9,14H,3-7H2,1-2H3.
What are the key properties of 1-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)-1,4-diazepane?
1-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)-1,4-diazepane has a molecular weight of 288.34 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)-1,4-diazepane is sourced from PubChem (CID 103372064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).