3,3-dimethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane

C12H26N2O2S — CID 79550666

IUPAC3,3-dimethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane
SMILESCC1(C)CN(CC(C)(C)S(C)(=O)=O)CCCN1
InChIInChI=1S/C12H26N2O2S/c1-11(2)9-14(8-6-7-13-11)10-12(3,4)17(5,15)16/h13H,6-10H2,1-5H3
InChIKeyLXMZSPQWPJSCHR-UHFFFAOYSA-N
MW262.42 g/mol
LogP0.88
Rot. Bonds3

About 3,3-dimethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane

3,3-dimethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane (PubChem CID 79550666) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane
PubChem CID79550666
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC Name3,3-dimethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane
SMILESCC1(C)CN(CC(C)(C)S(C)(=O)=O)CCCN1
InChIInChI=1S/C12H26N2O2S/c1-11(2)9-14(8-6-7-13-11)10-12(3,4)17(5,15)16/h13H,6-10H2,1-5H3
InChIKeyLXMZSPQWPJSCHR-UHFFFAOYSA-N
XLogP0.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane?
The IUPAC name of 3,3-dimethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane (CID 79550666) is 3,3-dimethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane.
What is the SMILES notation for 3,3-dimethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane?
The canonical SMILES for 3,3-dimethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane is CC1(C)CN(CC(C)(C)S(C)(=O)=O)CCCN1.
What is the InChIKey of 3,3-dimethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane?
The InChIKey is LXMZSPQWPJSCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-11(2)9-14(8-6-7-13-11)10-12(3,4)17(5,15)16/h13H,6-10H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane?
3,3-dimethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane has a molecular weight of 262.42 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methyl-2-methylsulfonylpropyl)-1,4-diazepane is sourced from PubChem (CID 79550666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).