3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane

C13H28N2O2S — CID 106733350

IUPAC3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane
SMILESCCS(=O)(=O)CCN1CCCNC(C(C)(C)C)C1
InChIInChI=1S/C13H28N2O2S/c1-5-18(16,17)10-9-15-8-6-7-14-12(11-15)13(2,3)4/h12,14H,5-11H2,1-4H3
InChIKeyMAEMLRFJZPTMFW-UHFFFAOYSA-N
MW276.45 g/mol
LogP1.13
Rot. Bonds4

About 3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane

3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane (PubChem CID 106733350) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane
PubChem CID106733350
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC Name3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane
SMILESCCS(=O)(=O)CCN1CCCNC(C(C)(C)C)C1
InChIInChI=1S/C13H28N2O2S/c1-5-18(16,17)10-9-15-8-6-7-14-12(11-15)13(2,3)4/h12,14H,5-11H2,1-4H3
InChIKeyMAEMLRFJZPTMFW-UHFFFAOYSA-N
XLogP1.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-tert-butyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepane
CID 64948735
3-tert-butyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,4-diazepane
CID 114516811
3-tert-butyl-1-(2,2,3-trimethylbutyl)-1,4-diazepane
CID 114102135
3-tert-butyl-1-[(2-ethylphenyl)methyl]-1,4-diazepane
CID 64948853
3-tert-butyl-1-[(1-methylcyclopentyl)methyl]-1,4-diazepane
CID 64951197
3-tert-butyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane
CID 64869919
3-[(3-tert-butyl-1,4-diazepan-1-yl)methyl]thiolane 1,1-dioxide
CID 64949167
3-tert-butyl-1-(2-prop-2-ynylsulfanylethyl)-1,4-diazepane
CID 114188274
1-(2-ethylsulfonylethyl)azocane
CID 167779827
6-(2-ethylsulfonylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682496
3-phenyl-1-(2-propylsulfonylethyl)-1,4-diazepane
CID 106733330
1-(2-ethylsulfonylethyl)pyrrolidin-3-ol
CID 62916486

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane?
The IUPAC name of 3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane (CID 106733350) is 3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane is CCS(=O)(=O)CCN1CCCNC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane?
The InChIKey is MAEMLRFJZPTMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-5-18(16,17)10-9-15-8-6-7-14-12(11-15)13(2,3)4/h12,14H,5-11H2,1-4H3.
What are the key properties of 3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane?
3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane has a molecular weight of 276.45 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-ethylsulfonylethyl)-1,4-diazepane is sourced from PubChem (CID 106733350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).