1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane

C15H27N3O3S — CID 25280377

IUPAC1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane
SMILESCCS(=O)(=O)c1ncc(CN2CCCCCC2)n1CCOC
InChIInChI=1S/C15H27N3O3S/c1-3-22(19,20)15-16-12-14(18(15)10-11-21-2)13-17-8-6-4-5-7-9-17/h12H,3-11,13H2,1-2H3
InChIKeyDXCJQVJSEVTHEK-UHFFFAOYSA-N
MW329.47 g/mol
LogP1.70
Rot. Bonds7

About 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane

1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane (PubChem CID 25280377) has the molecular formula C15H27N3O3S and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane.

Molecular Properties

Compound Name1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane
PubChem CID25280377
Molecular FormulaC15H27N3O3S
Molecular Weight329.47 g/mol
Exact Mass329.18
IUPAC Name1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane
SMILESCCS(=O)(=O)c1ncc(CN2CCCCCC2)n1CCOC
InChIInChI=1S/C15H27N3O3S/c1-3-22(19,20)15-16-12-14(18(15)10-11-21-2)13-17-8-6-4-5-7-9-17/h12H,3-11,13H2,1-2H3
InChIKeyDXCJQVJSEVTHEK-UHFFFAOYSA-N
XLogP1.70
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}thiomorpholine
CID 30852802
N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methylethanamine
CID 42289096
N-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-yl-2-propen-1-amine
CID 28389274
N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}propane-2-sulfonamide
CID 131937458
N-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-ylcyclohexanamine
CID 28739725
N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine
CID 42513639
Sdccgsbi-0117255.P001
CID 42529828
4-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,2-dimethylpiperazine
CID 45173309
((2S)-1-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-pyrrolidinyl)methanol
CID 25274703
(2R*,6S*)-4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine
CID 25286851
N-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-N-ethyl-2-methyl-2-propen-1-amine
CID 25286988
ethyl 4-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-piperazinecarboxylate
CID 28099173

Frequently Asked Questions

What is the IUPAC name of 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane?
The IUPAC name of 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane (CID 25280377) is 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane.
What is the SMILES notation for 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane?
The canonical SMILES for 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane is CCS(=O)(=O)c1ncc(CN2CCCCCC2)n1CCOC.
What is the InChIKey of 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane?
The InChIKey is DXCJQVJSEVTHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3S/c1-3-22(19,20)15-16-12-14(18(15)10-11-21-2)13-17-8-6-4-5-7-9-17/h12H,3-11,13H2,1-2H3.
What are the key properties of 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane?
1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane has a molecular weight of 329.47 g/mol, XLogP of 1.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-ethylsulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl]azepane is sourced from PubChem (CID 25280377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).