4-tert-butyl-1-ethylsulfonyl-1,4-diazepan-2-one

C11H22N2O3S — CID 135216988

IUPAC4-tert-butyl-1-ethylsulfonyl-1,4-diazepan-2-one
SMILESCCS(=O)(=O)N1CCCN(C(C)(C)C)CC1=O
InChIInChI=1S/C11H22N2O3S/c1-5-17(15,16)13-8-6-7-12(9-10(13)14)11(2,3)4/h5-9H2,1-4H3
InChIKeyXSJHQLQIUJSZBH-UHFFFAOYSA-N
MW262.37 g/mol
LogP0.67
Rot. Bonds2

About 4-tert-butyl-1-ethylsulfonyl-1,4-diazepan-2-one

4-tert-butyl-1-ethylsulfonyl-1,4-diazepan-2-one (PubChem CID 135216988) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 4-tert-butyl-1-ethylsulfonyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-tert-butyl-1-ethylsulfonyl-1,4-diazepan-2-one
PubChem CID135216988
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name4-tert-butyl-1-ethylsulfonyl-1,4-diazepan-2-one
SMILESCCS(=O)(=O)N1CCCN(C(C)(C)C)CC1=O
InChIInChI=1S/C11H22N2O3S/c1-5-17(15,16)13-8-6-7-12(9-10(13)14)11(2,3)4/h5-9H2,1-4H3
InChIKeyXSJHQLQIUJSZBH-UHFFFAOYSA-N
XLogP0.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 46228176
1-(4-Propylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 46228188
1-[4-(Propane-2-sulfonyl)-1,4-diazepan-1-YL]propan-1-one
CID 53016307
1-(4-Methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 53016288
1-[4-(Ethylsulfonyl)-1,4-diazepan-1-yl]-1-ethanone
CID 53016289
1-[4-(Ethanesulfonyl)-1,4-diazepan-1-YL]propan-1-one
CID 53016306
1-[4-(Ethanesulfonyl)-1,4-diazepan-1-YL]-2-methylpropan-1-one
CID 53016336
2-Methyl-1-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 53016337
1-[4-(Ethanesulfonyl)-1,4-diazepan-1-YL]-2,2-dimethylpropan-1-one
CID 53016369
2,2-Dimethyl-1-[4-(propane-2-sulfonyl)-1,4-diazepan-1-YL]propan-1-one
CID 53016370
N-tert-butyl-2-[tert-butyl(methylsulfonyl)amino]-N-methylacetamide
CID 88980772
4-Tert-butyl-1-methylsulfonyl-1,4-diazepan-2-one
CID 146179525

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-ethylsulfonyl-1,4-diazepan-2-one?
The IUPAC name of 4-tert-butyl-1-ethylsulfonyl-1,4-diazepan-2-one (CID 135216988) is 4-tert-butyl-1-ethylsulfonyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-tert-butyl-1-ethylsulfonyl-1,4-diazepan-2-one?
The canonical SMILES for 4-tert-butyl-1-ethylsulfonyl-1,4-diazepan-2-one is CCS(=O)(=O)N1CCCN(C(C)(C)C)CC1=O.
What is the InChIKey of 4-tert-butyl-1-ethylsulfonyl-1,4-diazepan-2-one?
The InChIKey is XSJHQLQIUJSZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-5-17(15,16)13-8-6-7-12(9-10(13)14)11(2,3)4/h5-9H2,1-4H3.
What are the key properties of 4-tert-butyl-1-ethylsulfonyl-1,4-diazepan-2-one?
4-tert-butyl-1-ethylsulfonyl-1,4-diazepan-2-one has a molecular weight of 262.37 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-ethylsulfonyl-1,4-diazepan-2-one is sourced from PubChem (CID 135216988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).