1-(2-tert-butylsulfonylethyl)-3,3-diethyl-1,4-diazepane

C15H32N2O2S — CID 106733369

IUPAC1-(2-tert-butylsulfonylethyl)-3,3-diethyl-1,4-diazepane
SMILESCCC1(CC)CN(CCS(=O)(=O)C(C)(C)C)CCCN1
InChIInChI=1S/C15H32N2O2S/c1-6-15(7-2)13-17(10-8-9-16-15)11-12-20(18,19)14(3,4)5/h16H,6-13H2,1-5H3
InChIKeyASSJEUSVJOXGGL-UHFFFAOYSA-N
MW304.50 g/mol
LogP2.05
Rot. Bonds5

About 1-(2-tert-butylsulfonylethyl)-3,3-diethyl-1,4-diazepane

1-(2-tert-butylsulfonylethyl)-3,3-diethyl-1,4-diazepane (PubChem CID 106733369) has the molecular formula C15H32N2O2S and a molecular weight of 304.50 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-3,3-diethyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-3,3-diethyl-1,4-diazepane
PubChem CID106733369
Molecular FormulaC15H32N2O2S
Molecular Weight304.50 g/mol
Exact Mass304.22
IUPAC Name1-(2-tert-butylsulfonylethyl)-3,3-diethyl-1,4-diazepane
SMILESCCC1(CC)CN(CCS(=O)(=O)C(C)(C)C)CCCN1
InChIInChI=1S/C15H32N2O2S/c1-6-15(7-2)13-17(10-8-9-16-15)11-12-20(18,19)14(3,4)5/h16H,6-13H2,1-5H3
InChIKeyASSJEUSVJOXGGL-UHFFFAOYSA-N
XLogP2.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-3,3-diethyl-1,4-diazepane?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-3,3-diethyl-1,4-diazepane (CID 106733369) is 1-(2-tert-butylsulfonylethyl)-3,3-diethyl-1,4-diazepane.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-3,3-diethyl-1,4-diazepane?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-3,3-diethyl-1,4-diazepane is CCC1(CC)CN(CCS(=O)(=O)C(C)(C)C)CCCN1.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-3,3-diethyl-1,4-diazepane?
The InChIKey is ASSJEUSVJOXGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2O2S/c1-6-15(7-2)13-17(10-8-9-16-15)11-12-20(18,19)14(3,4)5/h16H,6-13H2,1-5H3.
What are the key properties of 1-(2-tert-butylsulfonylethyl)-3,3-diethyl-1,4-diazepane?
1-(2-tert-butylsulfonylethyl)-3,3-diethyl-1,4-diazepane has a molecular weight of 304.50 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-3,3-diethyl-1,4-diazepane is sourced from PubChem (CID 106733369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).