ethyl 2-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl-methylamino]acetate

C17H29N3O4S — CID 25279999

IUPACethyl 2-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl-methylamino]acetate
SMILESCCOC(=O)CN(C)Cc1cnc(S(C)(=O)=O)n1CC1CCCCC1
InChIInChI=1S/C17H29N3O4S/c1-4-24-16(21)13-19(2)12-15-10-18-17(25(3,22)23)20(15)11-14-8-6-5-7-9-14/h10,14H,4-9,11-13H2,1-3H3
InChIKeyDMOWNVWILPUOSR-UHFFFAOYSA-N
MW371.50 g/mol
LogP1.86
Rot. Bonds8

About ethyl 2-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl-methylamino]acetate

ethyl 2-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl-methylamino]acetate (PubChem CID 25279999) has the molecular formula C17H29N3O4S and a molecular weight of 371.50 g/mol. Its IUPAC name is ethyl 2-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl-methylamino]acetate
PubChem CID25279999
Molecular FormulaC17H29N3O4S
Molecular Weight371.50 g/mol
Exact Mass371.19
IUPAC Nameethyl 2-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl-methylamino]acetate
SMILESCCOC(=O)CN(C)Cc1cnc(S(C)(=O)=O)n1CC1CCCCC1
InChIInChI=1S/C17H29N3O4S/c1-4-24-16(21)13-19(2)12-15-10-18-17(25(3,22)23)20(15)11-14-8-6-5-7-9-14/h10,14H,4-9,11-13H2,1-3H3
InChIKeyDMOWNVWILPUOSR-UHFFFAOYSA-N
XLogP1.86
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
1-(cyclohexylmethyl)-2-(methylsulfonyl)-5-(1-pyrrolidinylmethyl)-1H-imidazole
CID 25273953
N-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(4-morpholinyl)ethanamine
CID 28392374
4-({1-(cyclohexylmethyl)-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)morpholine
CID 29085530
ethyl 1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-4-piperidinecarboxylate
CID 42097669
1-[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)methanamine
CID 42098570
N-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-ethylethanamine
CID 42197608
methyl N-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methylglycinate
CID 42289053
1-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}azocane
CID 42455147
N-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-propanamine
CID 42512918
N-{[1-(cyclohexylmethyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-2-yl)ethanamine
CID 45192106

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl-methylamino]acetate?
The IUPAC name of ethyl 2-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl-methylamino]acetate (CID 25279999) is ethyl 2-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl-methylamino]acetate is CCOC(=O)CN(C)Cc1cnc(S(C)(=O)=O)n1CC1CCCCC1.
What is the InChIKey of ethyl 2-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl-methylamino]acetate?
The InChIKey is DMOWNVWILPUOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4S/c1-4-24-16(21)13-19(2)12-15-10-18-17(25(3,22)23)20(15)11-14-8-6-5-7-9-14/h10,14H,4-9,11-13H2,1-3H3.
What are the key properties of ethyl 2-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl-methylamino]acetate?
ethyl 2-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl-methylamino]acetate has a molecular weight of 371.50 g/mol, XLogP of 1.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl-methylamino]acetate is sourced from PubChem (CID 25279999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).