3-ethyl-3-methyl-1-(2-methylsulfonylethyl)-1,4-diazepane

C11H24N2O2S — CID 64869553

IUPAC3-ethyl-3-methyl-1-(2-methylsulfonylethyl)-1,4-diazepane
SMILESCCC1(C)CN(CCS(C)(=O)=O)CCCN1
InChIInChI=1S/C11H24N2O2S/c1-4-11(2)10-13(7-5-6-12-11)8-9-16(3,14)15/h12H,4-10H2,1-3H3
InChIKeyYGLYPQBAHRXLRH-UHFFFAOYSA-N
MW248.39 g/mol
LogP0.50
Rot. Bonds4

About 3-ethyl-3-methyl-1-(2-methylsulfonylethyl)-1,4-diazepane

3-ethyl-3-methyl-1-(2-methylsulfonylethyl)-1,4-diazepane (PubChem CID 64869553) has the molecular formula C11H24N2O2S and a molecular weight of 248.39 g/mol. Its IUPAC name is 3-ethyl-3-methyl-1-(2-methylsulfonylethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-3-methyl-1-(2-methylsulfonylethyl)-1,4-diazepane
PubChem CID64869553
Molecular FormulaC11H24N2O2S
Molecular Weight248.39 g/mol
Exact Mass248.16
IUPAC Name3-ethyl-3-methyl-1-(2-methylsulfonylethyl)-1,4-diazepane
SMILESCCC1(C)CN(CCS(C)(=O)=O)CCCN1
InChIInChI=1S/C11H24N2O2S/c1-4-11(2)10-13(7-5-6-12-11)8-9-16(3,14)15/h12H,4-10H2,1-3H3
InChIKeyYGLYPQBAHRXLRH-UHFFFAOYSA-N
XLogP0.50
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 ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methyl-1-(2-methylsulfonylethyl)-1,4-diazepane?
The IUPAC name of 3-ethyl-3-methyl-1-(2-methylsulfonylethyl)-1,4-diazepane (CID 64869553) is 3-ethyl-3-methyl-1-(2-methylsulfonylethyl)-1,4-diazepane.
What is the SMILES notation for 3-ethyl-3-methyl-1-(2-methylsulfonylethyl)-1,4-diazepane?
The canonical SMILES for 3-ethyl-3-methyl-1-(2-methylsulfonylethyl)-1,4-diazepane is CCC1(C)CN(CCS(C)(=O)=O)CCCN1.
What is the InChIKey of 3-ethyl-3-methyl-1-(2-methylsulfonylethyl)-1,4-diazepane?
The InChIKey is YGLYPQBAHRXLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O2S/c1-4-11(2)10-13(7-5-6-12-11)8-9-16(3,14)15/h12H,4-10H2,1-3H3.
What are the key properties of 3-ethyl-3-methyl-1-(2-methylsulfonylethyl)-1,4-diazepane?
3-ethyl-3-methyl-1-(2-methylsulfonylethyl)-1,4-diazepane has a molecular weight of 248.39 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methyl-1-(2-methylsulfonylethyl)-1,4-diazepane is sourced from PubChem (CID 64869553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).