3-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane-2,5-dione

C13H24N2O4S — CID 64972970

IUPAC3-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC1NC(=O)CCN(C(C)CS(C)(=O)=O)C1=O
InChIInChI=1S/C13H24N2O4S/c1-9(2)7-11-13(17)15(6-5-12(16)14-11)10(3)8-20(4,18)19/h9-11H,5-8H2,1-4H3,(H,14,16)
InChIKeyKTOYAGRLRJRRJY-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.18
Rot. Bonds5

About 3-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane-2,5-dione

3-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane-2,5-dione (PubChem CID 64972970) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 3-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane-2,5-dione
PubChem CID64972970
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name3-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane-2,5-dione
SMILESCC(C)CC1NC(=O)CCN(C(C)CS(C)(=O)=O)C1=O
InChIInChI=1S/C13H24N2O4S/c1-9(2)7-11-13(17)15(6-5-12(16)14-11)10(3)8-20(4,18)19/h9-11H,5-8H2,1-4H3,(H,14,16)
InChIKeyKTOYAGRLRJRRJY-UHFFFAOYSA-N
XLogP0.18
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methylpropyl)-1-(1-methylsulfanylpropan-2-yl)-1,4-diazepane-2,5-dione
CID 113473111
1-(1-methylsulfonylpropan-2-yl)-1,3-diazinane-2,4-dione
CID 79778126
3-amino-1-(1-methylsulfonylpropan-2-yl)piperidin-2-one
CID 64641740
1-cyclohexyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64958879
3-ethyl-1-(1-methoxypropan-2-yl)-1,4-diazepane-2,5-dione
CID 64956728
3-(2-methylpropyl)-1-(1-pyridin-2-ylethyl)-1,4-diazepane-2,5-dione
CID 64963218
1-(2-methylbutan-2-yl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64958124
1-(4-chlorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64961189
1-(1-methylsulfonylpropan-2-yl)imidazolidine-2,4-dione
CID 79778127
1-(1-methylcyclopentyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64973589
1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione
CID 64956632
3-ethyl-1-(4-methoxybutan-2-yl)-1,4-diazepane-2,5-dione
CID 64972967

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane-2,5-dione (CID 64972970) is 3-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane-2,5-dione is CC(C)CC1NC(=O)CCN(C(C)CS(C)(=O)=O)C1=O.
What is the InChIKey of 3-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane-2,5-dione?
The InChIKey is KTOYAGRLRJRRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-9(2)7-11-13(17)15(6-5-12(16)14-11)10(3)8-20(4,18)19/h9-11H,5-8H2,1-4H3,(H,14,16).
What are the key properties of 3-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane-2,5-dione?
3-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane-2,5-dione has a molecular weight of 304.41 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-1-(1-methylsulfonylpropan-2-yl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64972970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).