1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one

C12H24N2O3S — CID 53016369

IUPAC1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one
SMILESCCS(=O)(=O)N1CCCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C12H24N2O3S/c1-5-18(16,17)14-8-6-7-13(9-10-14)11(15)12(2,3)4/h5-10H2,1-4H3
InChIKeyITTFXSBVAQQVTG-UHFFFAOYSA-N
MW276.40 g/mol
LogP0.92
Rot. Bonds2

About 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one

1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one (PubChem CID 53016369) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one
PubChem CID53016369
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one
SMILESCCS(=O)(=O)N1CCCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C12H24N2O3S/c1-5-18(16,17)14-8-6-7-13(9-10-14)11(15)12(2,3)4/h5-10H2,1-4H3
InChIKeyITTFXSBVAQQVTG-UHFFFAOYSA-N
XLogP0.92
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one (CID 53016369) is 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one is CCS(=O)(=O)N1CCCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one?
The InChIKey is ITTFXSBVAQQVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-5-18(16,17)14-8-6-7-13(9-10-14)11(15)12(2,3)4/h5-10H2,1-4H3.
What are the key properties of 1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one?
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one has a molecular weight of 276.40 g/mol, XLogP of 0.92, 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)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 53016369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).