3-cyclohexyl-1-(2-methylsulfonylethyl)-1,4-diazepane-2,5-dione

C14H24N2O4S — CID 64881696

IUPAC3-cyclohexyl-1-(2-methylsulfonylethyl)-1,4-diazepane-2,5-dione
SMILESCS(=O)(=O)CCN1CCC(=O)NC(C2CCCCC2)C1=O
InChIInChI=1S/C14H24N2O4S/c1-21(19,20)10-9-16-8-7-12(17)15-13(14(16)18)11-5-3-2-4-6-11/h11,13H,2-10H2,1H3,(H,15,17)
InChIKeyPLACDXKPDUIBJI-UHFFFAOYSA-N
MW316.42 g/mol
LogP0.33
Rot. Bonds4

About 3-cyclohexyl-1-(2-methylsulfonylethyl)-1,4-diazepane-2,5-dione

3-cyclohexyl-1-(2-methylsulfonylethyl)-1,4-diazepane-2,5-dione (PubChem CID 64881696) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is 3-cyclohexyl-1-(2-methylsulfonylethyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-cyclohexyl-1-(2-methylsulfonylethyl)-1,4-diazepane-2,5-dione
PubChem CID64881696
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Name3-cyclohexyl-1-(2-methylsulfonylethyl)-1,4-diazepane-2,5-dione
SMILESCS(=O)(=O)CCN1CCC(=O)NC(C2CCCCC2)C1=O
InChIInChI=1S/C14H24N2O4S/c1-21(19,20)10-9-16-8-7-12(17)15-13(14(16)18)11-5-3-2-4-6-11/h11,13H,2-10H2,1H3,(H,15,17)
InChIKeyPLACDXKPDUIBJI-UHFFFAOYSA-N
XLogP0.33
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclohexyl-1-propyl-1,4-diazepane-2,5-dione
CID 64883054
3-cyclohexyl-1-(3-methoxypropyl)-1,4-diazepane-2,5-dione
CID 64882470
3-cyclohexyl-1-(3-fluoropropyl)-1,4-diazepane-2,5-dione
CID 81110439
3-cyclohexyl-1-(2,2-dimethylpropyl)-1,4-diazepane-2,5-dione
CID 64963843
3-cyclohexyl-1-(cyclopentylmethyl)-1,4-diazepane-2,5-dione
CID 64881695
1-[(E)-but-2-enyl]-3-cyclohexyl-1,4-diazepane-2,5-dione
CID 107898452
3-cyclohexyl-1-prop-2-ynyl-1,4-diazepane-2,5-dione
CID 64963770
3-cyclopropyl-1-(3-methylsulfanylpropyl)-1,4-diazepane-2,5-dione
CID 64972038
3-cyclohexyl-1-(oxolan-3-ylmethyl)-1,4-diazepane-2,5-dione
CID 64882664
3-cyclopropyl-1-[(1-methylpiperidin-3-yl)methyl]-1,4-diazepane-2,5-dione
CID 64967452
3-cyclopropyl-1-[(1-methylcyclopentyl)methyl]-1,4-diazepane-2,5-dione
CID 64971130
3-cyclohexyl-1-pentan-2-yl-1,4-diazepane-2,5-dione
CID 64957202

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(2-methylsulfonylethyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-cyclohexyl-1-(2-methylsulfonylethyl)-1,4-diazepane-2,5-dione (CID 64881696) is 3-cyclohexyl-1-(2-methylsulfonylethyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-cyclohexyl-1-(2-methylsulfonylethyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-cyclohexyl-1-(2-methylsulfonylethyl)-1,4-diazepane-2,5-dione is CS(=O)(=O)CCN1CCC(=O)NC(C2CCCCC2)C1=O.
What is the InChIKey of 3-cyclohexyl-1-(2-methylsulfonylethyl)-1,4-diazepane-2,5-dione?
The InChIKey is PLACDXKPDUIBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-21(19,20)10-9-16-8-7-12(17)15-13(14(16)18)11-5-3-2-4-6-11/h11,13H,2-10H2,1H3,(H,15,17).
What are the key properties of 3-cyclohexyl-1-(2-methylsulfonylethyl)-1,4-diazepane-2,5-dione?
3-cyclohexyl-1-(2-methylsulfonylethyl)-1,4-diazepane-2,5-dione has a molecular weight of 316.42 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(2-methylsulfonylethyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64881696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).