3-tert-butyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane

C14H30N2O2S — CID 64870027

IUPAC3-tert-butyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane
SMILESCC1CCNC(C(C)(C)C)CN1CCCS(C)(=O)=O
InChIInChI=1S/C14H30N2O2S/c1-12-7-8-15-13(14(2,3)4)11-16(12)9-6-10-19(5,17)18/h12-13,15H,6-11H2,1-5H3
InChIKeyQTKWHNYFKKZJSX-UHFFFAOYSA-N
MW290.47 g/mol
LogP1.52
Rot. Bonds4

About 3-tert-butyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane

3-tert-butyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane (PubChem CID 64870027) has the molecular formula C14H30N2O2S and a molecular weight of 290.47 g/mol. Its IUPAC name is 3-tert-butyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane
PubChem CID64870027
Molecular FormulaC14H30N2O2S
Molecular Weight290.47 g/mol
Exact Mass290.20
IUPAC Name3-tert-butyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane
SMILESCC1CCNC(C(C)(C)C)CN1CCCS(C)(=O)=O
InChIInChI=1S/C14H30N2O2S/c1-12-7-8-15-13(14(2,3)4)11-16(12)9-6-10-19(5,17)18/h12-13,15H,6-11H2,1-5H3
InChIKeyQTKWHNYFKKZJSX-UHFFFAOYSA-N
XLogP1.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-tert-butyl-1-(2-tert-butylsulfonylethyl)-7-methyl-1,4-diazepane
CID 106733409
7-methyl-1-(3-methylsulfonylpropyl)-3-phenyl-1,4-diazepane
CID 64869984
5-tert-butyl-2-(2-methylpropyl)-1-(3-methylsulfonylpropyl)piperazine
CID 64840877
5-cyclopropyl-2-methyl-1-(3-methylsulfonylpropyl)piperazine
CID 64862396
3,3-diethyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane
CID 64871817
3-tert-butyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane
CID 103016752
5-tert-butyl-1-heptyl-2-methylpiperazine
CID 64841619
3-tert-butyl-7-methyl-1-(2-methylpentyl)-1,4-diazepane
CID 64870421
10-methyl-11-(3-methylsulfonylpropyl)-7,11-diazaspiro[5.6]dodecane
CID 64869383
3-tert-butyl-7-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane
CID 107056275
5-tert-butyl-2-methyl-1-(3-methylbutyl)piperazine
CID 64841815
1-(3-ethylsulfonylpropyl)-2,5-dimethylpiperazine
CID 65098411

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane?
The IUPAC name of 3-tert-butyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane (CID 64870027) is 3-tert-butyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane is CC1CCNC(C(C)(C)C)CN1CCCS(C)(=O)=O.
What is the InChIKey of 3-tert-butyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane?
The InChIKey is QTKWHNYFKKZJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O2S/c1-12-7-8-15-13(14(2,3)4)11-16(12)9-6-10-19(5,17)18/h12-13,15H,6-11H2,1-5H3.
What are the key properties of 3-tert-butyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane?
3-tert-butyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane has a molecular weight of 290.47 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane is sourced from PubChem (CID 64870027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).