1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylsulfonylpropan-1-one

C11H22N2O4S — CID 113422225

IUPAC1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylsulfonylpropan-1-one
SMILESCC(C(=O)N1CCCN(CCO)CC1)S(C)(=O)=O
InChIInChI=1S/C11H22N2O4S/c1-10(18(2,16)17)11(15)13-5-3-4-12(6-7-13)8-9-14/h10,14H,3-9H2,1-2H3
InChIKeyFSGCNUJSMRGFOW-UHFFFAOYSA-N
MW278.37 g/mol
LogP-1.05
Rot. Bonds4

About 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylsulfonylpropan-1-one

1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylsulfonylpropan-1-one (PubChem CID 113422225) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylsulfonylpropan-1-one
PubChem CID113422225
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylsulfonylpropan-1-one
SMILESCC(C(=O)N1CCCN(CCO)CC1)S(C)(=O)=O
InChIInChI=1S/C11H22N2O4S/c1-10(18(2,16)17)11(15)13-5-3-4-12(6-7-13)8-9-14/h10,14H,3-9H2,1-2H3
InChIKeyFSGCNUJSMRGFOW-UHFFFAOYSA-N
XLogP-1.05
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-Methoxyethyl)-1,4-diazepan-1-yl]-2-methylsulfonylpropan-1-one
CID 45827758
3-Methylsulfonyl-1-(4-propyl-1,4-diazepan-1-yl)propan-1-one
CID 72008219
1-[2-[2-(Dimethylamino)ethyl]-1,1-dioxo-1,2,5-thiadiazepan-5-yl]-2-hydroxyethanone
CID 58679187
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-3-methylsulfonylpropan-1-one
CID 43428058
1-[4-(4-Hydroxy-1,1-dioxothiolan-3-yl)-1,4-diazepan-1-yl]ethanone
CID 54940507
2-[4-(3-Methylsulfonylpropanoyl)-1,4-diazepan-1-yl]acetic acid
CID 55119434
1-[4-(2-Hydroxyethyl)-1,4-diazepan-1-yl]-3-methylsulfonylpropan-1-one
CID 55204452
2-[4-(2-Methylsulfonylethylsulfonyl)-1,4-diazepan-1-yl]ethanol
CID 55205408
N,N-bis(2-hydroxyethyl)-3-methylsulfonylpropanamide
CID 61235465
N-butyl-N-(2-hydroxyethyl)-2-methylsulfonylacetamide
CID 61343713
N-(2-hydroxyethyl)-2-methylsulfonyl-N-propylacetamide
CID 61344263
1-[4-(2-Hydroxyethyl)-1,4-diazepan-1-yl]-3-methylsulfanylpropan-1-one
CID 63308248

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylsulfonylpropan-1-one (CID 113422225) is 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylsulfonylpropan-1-one is CC(C(=O)N1CCCN(CCO)CC1)S(C)(=O)=O.
What is the InChIKey of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylsulfonylpropan-1-one?
The InChIKey is FSGCNUJSMRGFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-10(18(2,16)17)11(15)13-5-3-4-12(6-7-13)8-9-14/h10,14H,3-9H2,1-2H3.
What are the key properties of 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylsulfonylpropan-1-one?
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylsulfonylpropan-1-one has a molecular weight of 278.37 g/mol, XLogP of -1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 113422225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).