1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]azocane

C21H37N3O3S — CID 42455147

IUPAC1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]azocane
SMILESCOCCn1c(CN2CCCCCCC2)cnc1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C21H37N3O3S/c1-27-15-14-24-20(17-23-12-8-3-2-4-9-13-23)16-22-21(24)28(25,26)18-19-10-6-5-7-11-19/h16,19H,2-15,17-18H2,1H3
InChIKeyVSOVXQQFXWQZPE-UHFFFAOYSA-N
MW411.61 g/mol
LogP3.65
Rot. Bonds8

About 1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]azocane

1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]azocane (PubChem CID 42455147) has the molecular formula C21H37N3O3S and a molecular weight of 411.61 g/mol. Its IUPAC name is 1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]azocane.

Molecular Properties

Compound Name1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]azocane
PubChem CID42455147
Molecular FormulaC21H37N3O3S
Molecular Weight411.61 g/mol
Exact Mass411.26
IUPAC Name1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]azocane
SMILESCOCCn1c(CN2CCCCCCC2)cnc1S(=O)(=O)CC1CCCCC1
InChIInChI=1S/C21H37N3O3S/c1-27-15-14-24-20(17-23-12-8-3-2-4-9-13-23)16-22-21(24)28(25,26)18-19-10-6-5-7-11-19/h16,19H,2-15,17-18H2,1H3
InChIKeyVSOVXQQFXWQZPE-UHFFFAOYSA-N
XLogP3.65
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.61
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methylethanamine
CID 42289096
2-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,2-oxazinane
CID 42517541
2-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}isoxazolidine
CID 42594408
4-methyl-1-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}piperidine
CID 45210739
1-{[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-4-methylpiperidine
CID 45239287
N-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-yl-2-propen-1-amine
CID 28389274
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
Sdccgsbi-0114908.P001
CID 45252952
1-(cyclohexylmethyl)-2-(methylsulfonyl)-5-(1-pyrrolidinylmethyl)-1H-imidazole
CID 25273953
({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)ethyl(methyl)amine
CID 25273955

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]azocane?
The IUPAC name of 1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]azocane (CID 42455147) is 1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]azocane.
What is the SMILES notation for 1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]azocane?
The canonical SMILES for 1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]azocane is COCCn1c(CN2CCCCCCC2)cnc1S(=O)(=O)CC1CCCCC1.
What is the InChIKey of 1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]azocane?
The InChIKey is VSOVXQQFXWQZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O3S/c1-27-15-14-24-20(17-23-12-8-3-2-4-9-13-23)16-22-21(24)28(25,26)18-19-10-6-5-7-11-19/h16,19H,2-15,17-18H2,1H3.
What are the key properties of 1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]azocane?
1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]azocane has a molecular weight of 411.61 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(cyclohexylmethylsulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl]azocane is sourced from PubChem (CID 42455147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).