3-ethyl-3-methyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane

C13H28N2O2S — CID 106733365

IUPAC3-ethyl-3-methyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane
SMILESCCC1(C)CN(CCS(=O)(=O)C(C)C)CCCN1
InChIInChI=1S/C13H28N2O2S/c1-5-13(4)11-15(8-6-7-14-13)9-10-18(16,17)12(2)3/h12,14H,5-11H2,1-4H3
InChIKeyGRCCNISBTQLKCE-UHFFFAOYSA-N
MW276.45 g/mol
LogP1.27
Rot. Bonds5

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

3-ethyl-3-methyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane (PubChem CID 106733365) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 3-ethyl-3-methyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-ethyl-3-methyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane
PubChem CID106733365
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC Name3-ethyl-3-methyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane
SMILESCCC1(C)CN(CCS(=O)(=O)C(C)C)CCCN1
InChIInChI=1S/C13H28N2O2S/c1-5-13(4)11-15(8-6-7-14-13)9-10-18(16,17)12(2)3/h12,14H,5-11H2,1-4H3
InChIKeyGRCCNISBTQLKCE-UHFFFAOYSA-N
XLogP1.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 51.27
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-propan-2-ylsulfonylethyl)-1,4-diazepane?
The IUPAC name of 3-ethyl-3-methyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane (CID 106733365) is 3-ethyl-3-methyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane.
What is the SMILES notation for 3-ethyl-3-methyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane?
The canonical SMILES for 3-ethyl-3-methyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane is CCC1(C)CN(CCS(=O)(=O)C(C)C)CCCN1.
What is the InChIKey of 3-ethyl-3-methyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane?
The InChIKey is GRCCNISBTQLKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-5-13(4)11-15(8-6-7-14-13)9-10-18(16,17)12(2)3/h12,14H,5-11H2,1-4H3.
What are the key properties of 3-ethyl-3-methyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane?
3-ethyl-3-methyl-1-(2-propan-2-ylsulfonylethyl)-1,4-diazepane has a molecular weight of 276.45 g/mol, XLogP of 1.27, 5 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-propan-2-ylsulfonylethyl)-1,4-diazepane is sourced from PubChem (CID 106733365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).