3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide

C11H19F3N2O2S — CID 115101656

IUPAC3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(N2CCCNCC2C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O2S/c12-11(13,14)10-7-15-4-2-5-16(10)9-3-1-6-19(17,18)8-9/h9-10,15H,1-8H2
InChIKeyMBZOUQVMVPJMRM-UHFFFAOYSA-N
MW300.35 g/mol
LogP0.79
Rot. Bonds1

About 3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide

3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide (PubChem CID 115101656) has the molecular formula C11H19F3N2O2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide
PubChem CID115101656
Molecular FormulaC11H19F3N2O2S
Molecular Weight300.35 g/mol
Exact Mass300.11
IUPAC Name3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(N2CCCNCC2C(F)(F)F)C1
InChIInChI=1S/C11H19F3N2O2S/c12-11(13,14)10-7-15-4-2-5-16(10)9-3-1-6-19(17,18)8-9/h9-10,15H,1-8H2
InChIKeyMBZOUQVMVPJMRM-UHFFFAOYSA-N
XLogP0.79
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 ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopentyl-2-(trifluoromethyl)piperazine
CID 115101350
3-(2-piperidin-3-ylpyrrolidin-1-yl)thiolane 1,1-dioxide
CID 66272792
2-[2-(trifluoromethyl)piperazin-1-yl]thiane 1,1-dioxide
CID 115101285
1-(1-methylpiperidin-4-yl)-2-(trifluoromethyl)piperazine
CID 115101253
1-(1-methylpyrrolidin-2-yl)-2-(trifluoromethyl)-1,4-diazepane
CID 115101666
3-[[2-(trifluoromethyl)piperazin-1-yl]methyl]thiolane 1,1-dioxide
CID 115101257
3-(6-methyl-1,4-diazepan-1-yl)thiane 1,1-dioxide
CID 63922407
1-(1,1-dioxothian-4-yl)-2-(trifluoromethyl)-1,4-diazepan-5-one
CID 115101509
[1-(1,1-dioxothian-3-yl)piperidin-2-yl]methanamine
CID 63923859
3-(2,8-diazaspiro[5.5]undecan-2-yl)thiane 1,1-dioxide
CID 102849442
3-(3,7-dimethyl-1,5-diazocan-1-yl)thiane 1,1-dioxide
CID 63924763
1-(1,1-dioxothian-3-yl)-3-methylpiperazin-2-one
CID 115101910

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide?
The IUPAC name of 3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide (CID 115101656) is 3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide.
What is the SMILES notation for 3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide?
The canonical SMILES for 3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide is O=S1(=O)CCCC(N2CCCNCC2C(F)(F)F)C1.
What is the InChIKey of 3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide?
The InChIKey is MBZOUQVMVPJMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2S/c12-11(13,14)10-7-15-4-2-5-16(10)9-3-1-6-19(17,18)8-9/h9-10,15H,1-8H2.
What are the key properties of 3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide?
3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide has a molecular weight of 300.35 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)-1,4-diazepan-1-yl]thiane 1,1-dioxide is sourced from PubChem (CID 115101656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).