ethyl 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxylate

C16H17F3N2O4S — CID 129248575

IUPACethyl 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2S(=O)(=O)CC)n1C
InChIInChI=1S/C16H17F3N2O4S/c1-4-25-15(22)12-9-20-14(21(12)3)11-7-6-10(16(17,18)19)8-13(11)26(23,24)5-2/h6-9H,4-5H2,1-3H3
InChIKeyRSHQUIFAEDWBGQ-UHFFFAOYSA-N
MW390.38 g/mol
LogP3.08
Rot. Bonds5

About ethyl 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxylate

ethyl 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxylate (PubChem CID 129248575) has the molecular formula C16H17F3N2O4S and a molecular weight of 390.38 g/mol. Its IUPAC name is ethyl 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxylate
PubChem CID129248575
Molecular FormulaC16H17F3N2O4S
Molecular Weight390.38 g/mol
Exact Mass390.09
IUPAC Nameethyl 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2S(=O)(=O)CC)n1C
InChIInChI=1S/C16H17F3N2O4S/c1-4-25-15(22)12-9-20-14(21(12)3)11-7-6-10(16(17,18)19)8-13(11)26(23,24)5-2/h6-9H,4-5H2,1-3H3
InChIKeyRSHQUIFAEDWBGQ-UHFFFAOYSA-N
XLogP3.08
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-ol
CID 129119909
[2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]pyrimidin-5-yl]methanol
CID 140939422
ethyl 5-ethylsulfonyl-6-[3-oxo-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]pyridine-3-carboxylate
CID 155685797
3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride
CID 90382210
ethyl 2-(4-chlorophenyl)-3-methylimidazole-4-carboxylate
CID 122476726
5-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-1H-pyrazin-2-one
CID 140928206
2-[4-ethylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 118148715
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664
2-(2-ethylsulfonylphenyl)-1-methyl-5-(trifluoromethyl)benzimidazole
CID 67984963
2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene
CID 157365281
ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-3-carboxylate
CID 163342934
3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine
CID 168753793

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxylate?
The IUPAC name of ethyl 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxylate (CID 129248575) is ethyl 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxylate is CCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2S(=O)(=O)CC)n1C.
What is the InChIKey of ethyl 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxylate?
The InChIKey is RSHQUIFAEDWBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4S/c1-4-25-15(22)12-9-20-14(21(12)3)11-7-6-10(16(17,18)19)8-13(11)26(23,24)5-2/h6-9H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxylate?
ethyl 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxylate has a molecular weight of 390.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-ethylsulfonyl-4-(trifluoromethyl)phenyl]-3-methylimidazole-4-carboxylate is sourced from PubChem (CID 129248575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).