1-(2-tert-butylsulfonylethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione

C13H24N2O4S — CID 106733766

IUPAC1-(2-tert-butylsulfonylethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCC1(C)NC(=O)CCN(CCS(=O)(=O)C(C)(C)C)C1=O
InChIInChI=1S/C13H24N2O4S/c1-12(2,3)20(18,19)9-8-15-7-6-10(16)14-13(4,5)11(15)17/h6-9H2,1-5H3,(H,14,16)
InChIKeyGBZMUYNVJPIZQO-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.33
Rot. Bonds3

About 1-(2-tert-butylsulfonylethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione

1-(2-tert-butylsulfonylethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione (PubChem CID 106733766) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
PubChem CID106733766
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name1-(2-tert-butylsulfonylethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
SMILESCC1(C)NC(=O)CCN(CCS(=O)(=O)C(C)(C)C)C1=O
InChIInChI=1S/C13H24N2O4S/c1-12(2,3)20(18,19)9-8-15-7-6-10(16)14-13(4,5)11(15)17/h6-9H2,1-5H3,(H,14,16)
InChIKeyGBZMUYNVJPIZQO-UHFFFAOYSA-N
XLogP0.33
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-1-(2-methylpentyl)-1,4-diazepane-2,5-dione
CID 64882028
1-(3-ethoxypropyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64959233
3,3-dimethyl-1-(2-methylprop-2-enyl)-1,4-diazepane-2,5-dione
CID 114619325
1-(cyclopentylmethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64881833
3,3-dimethyl-1-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepane-2,5-dione
CID 114185296
1-[(2-bromophenyl)methyl]-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64884573
11-(3,3-dimethylbutyl)-7,11-diazaspiro[5.6]dodecane-8,12-dione
CID 64883163
3,3-dimethyl-1-propylpiperazine-2,5-dione
CID 64881118
3,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazine-2,5-dione
CID 112592173
1-(1-methoxypropan-2-yl)-3,3-dimethyl-1,4-diazepane-2,5-dione
CID 64956609
3,3-dimethyl-1-(oxan-3-ylmethyl)-1,4-diazepane-2,5-dione
CID 64967761
1-(2-tert-butylsulfonylethyl)-3-propylpiperazine-2,5-dione
CID 106733709

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione (CID 106733766) is 1-(2-tert-butylsulfonylethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione is CC1(C)NC(=O)CCN(CCS(=O)(=O)C(C)(C)C)C1=O.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
The InChIKey is GBZMUYNVJPIZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-12(2,3)20(18,19)9-8-15-7-6-10(16)14-13(4,5)11(15)17/h6-9H2,1-5H3,(H,14,16).
What are the key properties of 1-(2-tert-butylsulfonylethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione?
1-(2-tert-butylsulfonylethyl)-3,3-dimethyl-1,4-diazepane-2,5-dione has a molecular weight of 304.41 g/mol, XLogP of 0.33, 3 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-dimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 106733766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).