ethyl 3-[1-(4-methoxyphenyl)-2-methylsulfonyloxyethyl]imidazole-4-carboxylate

C16H20N2O6S — CID 176901619

IUPACethyl 3-[1-(4-methoxyphenyl)-2-methylsulfonyloxyethyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1C(COS(C)(=O)=O)c1ccc(OC)cc1
InChIInChI=1S/C16H20N2O6S/c1-4-23-16(19)14-9-17-11-18(14)15(10-24-25(3,20)21)12-5-7-13(22-2)8-6-12/h5-9,11,15H,4,10H2,1-3H3
InChIKeyZNILPEPESVSMGI-UHFFFAOYSA-N
MW368.41 g/mol
LogP1.63
Rot. Bonds8

About ethyl 3-[1-(4-methoxyphenyl)-2-methylsulfonyloxyethyl]imidazole-4-carboxylate

ethyl 3-[1-(4-methoxyphenyl)-2-methylsulfonyloxyethyl]imidazole-4-carboxylate (PubChem CID 176901619) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is ethyl 3-[1-(4-methoxyphenyl)-2-methylsulfonyloxyethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-(4-methoxyphenyl)-2-methylsulfonyloxyethyl]imidazole-4-carboxylate
PubChem CID176901619
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Nameethyl 3-[1-(4-methoxyphenyl)-2-methylsulfonyloxyethyl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1C(COS(C)(=O)=O)c1ccc(OC)cc1
InChIInChI=1S/C16H20N2O6S/c1-4-23-16(19)14-9-17-11-18(14)15(10-24-25(3,20)21)12-5-7-13(22-2)8-6-12/h5-9,11,15H,4,10H2,1-3H3
InChIKeyZNILPEPESVSMGI-UHFFFAOYSA-N
XLogP1.63
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(1R)-1-(3,5-dimethoxyphenyl)ethyl]imidazole-4-carboxylate
CID 138514748
ethyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
CID 177334567
ethyl 1-(4-methoxyphenyl)-3-methylsulfonylpyrazole-5-carboxylate
CID 22318530
ethyl 4-[3-[cyclopropyl-(4-methoxyphenyl)methyl]imidazol-4-yl]-1H-pyrazole-5-carboxylate
CID 46980285
2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
CID 177334632
ethyl 3-[1-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]ethyl]imidazole-4-carboxylate
CID 46930827
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909
ethane;ethyl 3-aminoimidazole-4-carboxylate
CID 145329621
[(2R)-2,3-bis(4-methoxyphenyl)propyl] methanesulfonate
CID 129384796
ethyl 1-[3-fluoro-1-(4-methoxyphenyl)-3-methylbutyl]pyrazole-4-carboxylate
CID 175490496
butyl 3-[1-(2-methoxyphenyl)ethyl]imidazole-4-carboxylate
CID 177334561
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-methoxyphenyl)-2-methylsulfonyloxyethyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 3-[1-(4-methoxyphenyl)-2-methylsulfonyloxyethyl]imidazole-4-carboxylate (CID 176901619) is ethyl 3-[1-(4-methoxyphenyl)-2-methylsulfonyloxyethyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[1-(4-methoxyphenyl)-2-methylsulfonyloxyethyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 3-[1-(4-methoxyphenyl)-2-methylsulfonyloxyethyl]imidazole-4-carboxylate is CCOC(=O)c1cncn1C(COS(C)(=O)=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-[1-(4-methoxyphenyl)-2-methylsulfonyloxyethyl]imidazole-4-carboxylate?
The InChIKey is ZNILPEPESVSMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-4-23-16(19)14-9-17-11-18(14)15(10-24-25(3,20)21)12-5-7-13(22-2)8-6-12/h5-9,11,15H,4,10H2,1-3H3.
What are the key properties of ethyl 3-[1-(4-methoxyphenyl)-2-methylsulfonyloxyethyl]imidazole-4-carboxylate?
ethyl 3-[1-(4-methoxyphenyl)-2-methylsulfonyloxyethyl]imidazole-4-carboxylate has a molecular weight of 368.41 g/mol, XLogP of 1.63, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(4-methoxyphenyl)-2-methylsulfonyloxyethyl]imidazole-4-carboxylate is sourced from PubChem (CID 176901619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).