3-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane

C11H24N2O2S — CID 64950632

IUPAC3-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane
SMILESCCC1CN(C(C)CS(C)(=O)=O)CCCN1
InChIInChI=1S/C11H24N2O2S/c1-4-11-8-13(7-5-6-12-11)10(2)9-16(3,14)15/h10-12H,4-9H2,1-3H3
InChIKeyUIKMNGZVCFIGBU-UHFFFAOYSA-N
MW248.39 g/mol
LogP0.49
Rot. Bonds4

About 3-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane

3-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane (PubChem CID 64950632) has the molecular formula C11H24N2O2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 3-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane
PubChem CID64950632
Molecular FormulaC11H24N2O2S
Molecular Weight248.39 g/mol
Exact Mass248.16
IUPAC Name3-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane
SMILESCCC1CN(C(C)CS(C)(=O)=O)CCCN1
InChIInChI=1S/C11H24N2O2S/c1-4-11-8-13(7-5-6-12-11)10(2)9-16(3,14)15/h10-12H,4-9H2,1-3H3
InChIKeyUIKMNGZVCFIGBU-UHFFFAOYSA-N
XLogP0.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,5-diazocane
CID 64641535
3-ethyl-1-(4-methylpentan-2-yl)-1,4-diazepane
CID 64944715
3-ethyl-1-(6-methylheptan-2-yl)-1,4-diazepane
CID 64945203
3-ethyl-1-pentan-3-yl-1,4-diazepane
CID 64943503
3-cyclohexyl-1-(1-methylsulfonylpropan-2-yl)piperazine
CID 64954449
3-ethyl-1-(4-methoxybutan-2-yl)piperazine
CID 64953453
3-ethyl-1-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane
CID 64942847
3-ethyl-1-methyl-1,4-diazepane;dihydrochloride
CID 91647799
3-ethyl-1-(2-methylpentan-3-yl)piperazine
CID 64925321
2-[1-(3-ethyl-1,4-diazepan-1-yl)ethyl]-4-methyl-1,3-thiazole
CID 64950434
1-hexan-3-yl-3-(2-methylpropyl)-1,4-diazepane
CID 64950940
1-(3-methylpentan-2-yl)-3-(2-methylpropyl)-1,4-diazepane
CID 64943811

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane?
The IUPAC name of 3-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane (CID 64950632) is 3-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane.
What is the SMILES notation for 3-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane?
The canonical SMILES for 3-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane is CCC1CN(C(C)CS(C)(=O)=O)CCCN1.
What is the InChIKey of 3-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane?
The InChIKey is UIKMNGZVCFIGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2S/c1-4-11-8-13(7-5-6-12-11)10(2)9-16(3,14)15/h10-12H,4-9H2,1-3H3.
What are the key properties of 3-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane?
3-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane has a molecular weight of 248.39 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane is sourced from PubChem (CID 64950632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).