ethyl 2-[(3S)-4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]morpholin-3-yl]acetate

C18H31N3O5S — CID 25285262

IUPACethyl 2-[(3S)-4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]morpholin-3-yl]acetate
SMILESCCCCn1c(CN2CCOC[C@@H]2CC(=O)OCC)cnc1S(=O)(=O)CC
InChIInChI=1S/C18H31N3O5S/c1-4-7-8-21-16(12-19-18(21)27(23,24)6-3)13-20-9-10-25-14-15(20)11-17(22)26-5-2/h12,15H,4-11,13-14H2,1-3H3/t15-/m0/s1
InChIKeyRKANAZURCQMKJD-HNNXBMFYSA-N
MW401.53 g/mol
LogP1.63
Rot. Bonds10

About ethyl 2-[(3S)-4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]morpholin-3-yl]acetate

ethyl 2-[(3S)-4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]morpholin-3-yl]acetate (PubChem CID 25285262) has the molecular formula C18H31N3O5S and a molecular weight of 401.53 g/mol. Its IUPAC name is ethyl 2-[(3S)-4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]morpholin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]morpholin-3-yl]acetate
PubChem CID25285262
Molecular FormulaC18H31N3O5S
Molecular Weight401.53 g/mol
Exact Mass401.20
IUPAC Nameethyl 2-[(3S)-4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]morpholin-3-yl]acetate
SMILESCCCCn1c(CN2CCOC[C@@H]2CC(=O)OCC)cnc1S(=O)(=O)CC
InChIInChI=1S/C18H31N3O5S/c1-4-7-8-21-16(12-19-18(21)27(23,24)6-3)13-20-9-10-25-14-15(20)11-17(22)26-5-2/h12,15H,4-11,13-14H2,1-3H3/t15-/m0/s1
InChIKeyRKANAZURCQMKJD-HNNXBMFYSA-N
XLogP1.63
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(3S)-4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]morpholin-3-yl]acetate with MolForge

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Related Compounds

N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methylethanamine
CID 42289096
Sdccgsbi-0117255.P001
CID 42529828
4-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,2-dimethylpiperazine
CID 45173309
(2R*,6S*)-4-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine
CID 25286851
ethyl 4-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-piperazinecarboxylate
CID 28099173
4-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}thiomorpholine
CID 28357901
N-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(4-morpholinyl)ethanamine
CID 28374132
(2R*,6S*)-4-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine
CID 28389206
ethyl 4-{[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-1-piperazinecarboxylate
CID 28732182
(2R*,6S*)-4-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine
CID 28738563
ethyl 1-{[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-4-piperidinecarboxylate
CID 42097669
N-{[2-(isopropylsulfonyl)-1-(3-methylbutyl)-1H-imidazol-5-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine
CID 42595872

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]morpholin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]morpholin-3-yl]acetate (CID 25285262) is ethyl 2-[(3S)-4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]morpholin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]morpholin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]morpholin-3-yl]acetate is CCCCn1c(CN2CCOC[C@@H]2CC(=O)OCC)cnc1S(=O)(=O)CC.
What is the InChIKey of ethyl 2-[(3S)-4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]morpholin-3-yl]acetate?
The InChIKey is RKANAZURCQMKJD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H31N3O5S/c1-4-7-8-21-16(12-19-18(21)27(23,24)6-3)13-20-9-10-25-14-15(20)11-17(22)26-5-2/h12,15H,4-11,13-14H2,1-3H3/t15-/m0/s1.
What are the key properties of ethyl 2-[(3S)-4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]morpholin-3-yl]acetate?
ethyl 2-[(3S)-4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]morpholin-3-yl]acetate has a molecular weight of 401.53 g/mol, XLogP of 1.63, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-4-[(3-butyl-2-ethylsulfonylimidazol-4-yl)methyl]morpholin-3-yl]acetate is sourced from PubChem (CID 25285262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).