4-ethyl-5-[1-(4-methylphenyl)sulfonylethyl]-3-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-one

C21H21F3N2O4S — CID 2765977

IUPAC4-ethyl-5-[1-(4-methylphenyl)sulfonylethyl]-3-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-one
SMILESCCc1c(C(C)S(=O)(=O)c2ccc(C)cc2)[nH]c(=O)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O4S/c1-4-18-19(14(3)31(28,29)17-11-5-13(2)6-12-17)25-20(27)26(18)15-7-9-16(10-8-15)30-21(22,23)24/h5-12,14H,4H2,1-3H3,(H,25,27)
InChIKeyDDQKQPTVNGRSNK-UHFFFAOYSA-N
MW454.47 g/mol
LogP4.47
Rot. Bonds6

About 4-ethyl-5-[1-(4-methylphenyl)sulfonylethyl]-3-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-one

4-ethyl-5-[1-(4-methylphenyl)sulfonylethyl]-3-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-one (PubChem CID 2765977) has the molecular formula C21H21F3N2O4S and a molecular weight of 454.47 g/mol. Its IUPAC name is 4-ethyl-5-[1-(4-methylphenyl)sulfonylethyl]-3-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name4-ethyl-5-[1-(4-methylphenyl)sulfonylethyl]-3-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-one
PubChem CID2765977
Molecular FormulaC21H21F3N2O4S
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC Name4-ethyl-5-[1-(4-methylphenyl)sulfonylethyl]-3-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-one
SMILESCCc1c(C(C)S(=O)(=O)c2ccc(C)cc2)[nH]c(=O)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O4S/c1-4-18-19(14(3)31(28,29)17-11-5-13(2)6-12-17)25-20(27)26(18)15-7-9-16(10-8-15)30-21(22,23)24/h5-12,14H,4H2,1-3H3,(H,25,27)
InChIKeyDDQKQPTVNGRSNK-UHFFFAOYSA-N
XLogP4.47
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[1-(4-methylphenyl)sulfonylethyl]-3-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-one?
The IUPAC name of 4-ethyl-5-[1-(4-methylphenyl)sulfonylethyl]-3-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-one (CID 2765977) is 4-ethyl-5-[1-(4-methylphenyl)sulfonylethyl]-3-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-one.
What is the SMILES notation for 4-ethyl-5-[1-(4-methylphenyl)sulfonylethyl]-3-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-one?
The canonical SMILES for 4-ethyl-5-[1-(4-methylphenyl)sulfonylethyl]-3-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-one is CCc1c(C(C)S(=O)(=O)c2ccc(C)cc2)[nH]c(=O)n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-ethyl-5-[1-(4-methylphenyl)sulfonylethyl]-3-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-one?
The InChIKey is DDQKQPTVNGRSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4S/c1-4-18-19(14(3)31(28,29)17-11-5-13(2)6-12-17)25-20(27)26(18)15-7-9-16(10-8-15)30-21(22,23)24/h5-12,14H,4H2,1-3H3,(H,25,27).
What are the key properties of 4-ethyl-5-[1-(4-methylphenyl)sulfonylethyl]-3-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-one?
4-ethyl-5-[1-(4-methylphenyl)sulfonylethyl]-3-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-one has a molecular weight of 454.47 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[1-(4-methylphenyl)sulfonylethyl]-3-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-one is sourced from PubChem (CID 2765977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).