1-[4-(2-hydroxyethylsulfonyl)-1,4-diazepan-1-yl]ethanone

C9H18N2O4S — CID 79589401

IUPAC1-[4-(2-hydroxyethylsulfonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(S(=O)(=O)CCO)CC1
InChIInChI=1S/C9H18N2O4S/c1-9(13)10-3-2-4-11(6-5-10)16(14,15)8-7-12/h12H,2-8H2,1H3
InChIKeyUOFARCXPFYIPFD-UHFFFAOYSA-N
MW250.32 g/mol
LogP-1.14
Rot. Bonds3

About 1-[4-(2-hydroxyethylsulfonyl)-1,4-diazepan-1-yl]ethanone

1-[4-(2-hydroxyethylsulfonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 79589401) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethylsulfonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-hydroxyethylsulfonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID79589401
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name1-[4-(2-hydroxyethylsulfonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(S(=O)(=O)CCO)CC1
InChIInChI=1S/C9H18N2O4S/c1-9(13)10-3-2-4-11(6-5-10)16(14,15)8-7-12/h12H,2-8H2,1H3
InChIKeyUOFARCXPFYIPFD-UHFFFAOYSA-N
XLogP-1.14
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-1.14
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-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-(Ethylsulfonyl)-1,4-diazepan-1-yl]-1-ethanone
CID 53016289
1-[4-(Ethanesulfonyl)-1,4-diazepan-1-YL]propan-1-one
CID 53016306
1-[2-[2-(Dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone
CID 58679187
1-[2-[2-(Dimethylamino)ethyl]-1,1-dihydroxy-1-oxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone
CID 90772938
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
2-[(4-Acetyl-1,4-diazepan-1-yl)sulfonyl]propanoic acid
CID 55004465
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethylsulfonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(2-hydroxyethylsulfonyl)-1,4-diazepan-1-yl]ethanone (CID 79589401) is 1-[4-(2-hydroxyethylsulfonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-hydroxyethylsulfonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-hydroxyethylsulfonyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(S(=O)(=O)CCO)CC1.
What is the InChIKey of 1-[4-(2-hydroxyethylsulfonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is UOFARCXPFYIPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-9(13)10-3-2-4-11(6-5-10)16(14,15)8-7-12/h12H,2-8H2,1H3.
What are the key properties of 1-[4-(2-hydroxyethylsulfonyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(2-hydroxyethylsulfonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 250.32 g/mol, XLogP of -1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethylsulfonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 79589401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).