1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone

C9H18N2O3S — CID 53016289

IUPAC1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCCS(=O)(=O)N1CCCN(C(C)=O)CC1
InChIInChI=1S/C9H18N2O3S/c1-3-15(13,14)11-6-4-5-10(7-8-11)9(2)12/h3-8H2,1-2H3
InChIKeyFLIBRHUKVCWMHD-UHFFFAOYSA-N
MW234.32 g/mol
LogP-0.11
Rot. Bonds2

About 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone

1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone (PubChem CID 53016289) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone
PubChem CID53016289
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone
SMILESCCS(=O)(=O)N1CCCN(C(C)=O)CC1
InChIInChI=1S/C9H18N2O3S/c1-3-15(13,14)11-6-4-5-10(7-8-11)9(2)12/h3-8H2,1-2H3
InChIKeyFLIBRHUKVCWMHD-UHFFFAOYSA-N
XLogP-0.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
3-Methylsulfonyl-1-(4-propyl-1,4-diazepan-1-yl)propan-1-one
CID 72008219
1-(4-Methanesulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one
CID 47027720
1-(4-Methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 53016288
1-[4-(Ethanesulfonyl)-1,4-diazepan-1-YL]propan-1-one
CID 53016306
1-Cyclopropanecarbonyl-4-(ethanesulfonyl)-1,4-diazepane
CID 53016321
1-Cyclopropanecarbonyl-4-(propane-2-sulfonyl)-1,4-diazepane
CID 53016322
1-(4-Methanesulfonyl-1,4-diazepan-1-YL)-2-methylpropan-1-one
CID 53016335
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone (CID 53016289) is 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone is CCS(=O)(=O)N1CCCN(C(C)=O)CC1.
What is the InChIKey of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is FLIBRHUKVCWMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-3-15(13,14)11-6-4-5-10(7-8-11)9(2)12/h3-8H2,1-2H3.
What are the key properties of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone?
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 234.32 g/mol, XLogP of -0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 53016289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).