4-(2-hydroxyethylsulfonyl)-1-methyl-1,4-diazepan-2-one

C8H16N2O4S — CID 102889796

IUPAC4-(2-hydroxyethylsulfonyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(S(=O)(=O)CCO)CC1=O
InChIInChI=1S/C8H16N2O4S/c1-9-3-2-4-10(7-8(9)12)15(13,14)6-5-11/h11H,2-7H2,1H3
InChIKeyMGYXJECJRDXPKY-UHFFFAOYSA-N
MW236.29 g/mol
LogP-1.53
Rot. Bonds3

About 4-(2-hydroxyethylsulfonyl)-1-methyl-1,4-diazepan-2-one

4-(2-hydroxyethylsulfonyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102889796) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is 4-(2-hydroxyethylsulfonyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-hydroxyethylsulfonyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102889796
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name4-(2-hydroxyethylsulfonyl)-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(S(=O)(=O)CCO)CC1=O
InChIInChI=1S/C8H16N2O4S/c1-9-3-2-4-10(7-8(9)12)15(13,14)6-5-11/h11H,2-7H2,1H3
InChIKeyMGYXJECJRDXPKY-UHFFFAOYSA-N
XLogP-1.53
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 46228176
1-[4-(Ethylsulfonyl)-1,4-diazepan-1-yl]-1-ethanone
CID 53016289
1-[2-[2-(Dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone
CID 58679187
4-Tert-butyl-1-ethylsulfonyl-1,4-diazepan-2-one
CID 135216988
1-(4-Propan-2-ylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 3690352
2-[(4-Propanoyl-1,4-diazepan-1-yl)sulfonyl]acetic acid
CID 54916112
1-[4-(2-Hydroxyethyl)-1,4-diazepan-1-yl]-3-methylsulfonylpropan-1-one
CID 55204452
2-[[4-[2-(Dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]acetic acid
CID 60951338
3-[[4-[2-(Dimethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]propanoic acid
CID 60951472
N,N-dimethyl-2-(4-propan-2-ylsulfonyl-1,4-diazepan-1-yl)acetamide
CID 61355697
2-(4-ethylsulfonyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide
CID 61355862
N,N-dimethyl-2-(4-propylsulfonyl-1,4-diazepan-1-yl)acetamide
CID 61383731

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethylsulfonyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(2-hydroxyethylsulfonyl)-1-methyl-1,4-diazepan-2-one (CID 102889796) is 4-(2-hydroxyethylsulfonyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-hydroxyethylsulfonyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-hydroxyethylsulfonyl)-1-methyl-1,4-diazepan-2-one is CN1CCCN(S(=O)(=O)CCO)CC1=O.
What is the InChIKey of 4-(2-hydroxyethylsulfonyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is MGYXJECJRDXPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-9-3-2-4-10(7-8(9)12)15(13,14)6-5-11/h11H,2-7H2,1H3.
What are the key properties of 4-(2-hydroxyethylsulfonyl)-1-methyl-1,4-diazepan-2-one?
4-(2-hydroxyethylsulfonyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 236.29 g/mol, XLogP of -1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethylsulfonyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102889796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).