2-(4-ethylsulfonyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide

C11H23N3O3S — CID 61355862

IUPAC2-(4-ethylsulfonyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide
SMILESCCS(=O)(=O)N1CCCN(CC(=O)N(C)C)CC1
InChIInChI=1S/C11H23N3O3S/c1-4-18(16,17)14-7-5-6-13(8-9-14)10-11(15)12(2)3/h4-10H2,1-3H3
InChIKeyYKKSOSACMHFIER-UHFFFAOYSA-N
MW277.39 g/mol
LogP-0.57
Rot. Bonds4

About 2-(4-ethylsulfonyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide

2-(4-ethylsulfonyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide (PubChem CID 61355862) has the molecular formula C11H23N3O3S and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-(4-ethylsulfonyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide
PubChem CID61355862
Molecular FormulaC11H23N3O3S
Molecular Weight277.39 g/mol
Exact Mass277.15
IUPAC Name2-(4-ethylsulfonyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide
SMILESCCS(=O)(=O)N1CCCN(CC(=O)N(C)C)CC1
InChIInChI=1S/C11H23N3O3S/c1-4-18(16,17)14-7-5-6-13(8-9-14)10-11(15)12(2)3/h4-10H2,1-3H3
InChIKeyYKKSOSACMHFIER-UHFFFAOYSA-N
XLogP-0.57
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 5-0.57
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
3-Methylsulfonyl-1-(4-propyl-1,4-diazepan-1-yl)propan-1-one
CID 72008219
1-(4-Methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 53016288
1-[4-(Ethanesulfonyl)-1,4-diazepan-1-yl]ethan-1-one
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,N-dimethyl-2-[methyl(propan-2-ylsulfonyl)amino]acetamide
CID 57682566

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide?
The IUPAC name of 2-(4-ethylsulfonyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide (CID 61355862) is 2-(4-ethylsulfonyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(4-ethylsulfonyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide?
The canonical SMILES for 2-(4-ethylsulfonyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide is CCS(=O)(=O)N1CCCN(CC(=O)N(C)C)CC1.
What is the InChIKey of 2-(4-ethylsulfonyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide?
The InChIKey is YKKSOSACMHFIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O3S/c1-4-18(16,17)14-7-5-6-13(8-9-14)10-11(15)12(2)3/h4-10H2,1-3H3.
What are the key properties of 2-(4-ethylsulfonyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide?
2-(4-ethylsulfonyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide has a molecular weight of 277.39 g/mol, XLogP of -0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide is sourced from PubChem (CID 61355862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).