methyl 3-[5-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-yl]benzoate

C25H24N2O5S — CID 163197065

IUPACmethyl 3-[5-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2C=NC(S(=O)(=O)c3ccc(C)cc3)C2c2ccc(OC)cc2)c1
InChIInChI=1S/C25H24N2O5S/c1-17-7-13-22(14-8-17)33(29,30)24-23(18-9-11-21(31-2)12-10-18)27(16-26-24)20-6-4-5-19(15-20)25(28)32-3/h4-16,23-24H,1-3H3
InChIKeyKSWFVZNAJVASNE-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.18
Rot. Bonds6

About methyl 3-[5-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-yl]benzoate

methyl 3-[5-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-yl]benzoate (PubChem CID 163197065) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is methyl 3-[5-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-yl]benzoate
PubChem CID163197065
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Namemethyl 3-[5-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2C=NC(S(=O)(=O)c3ccc(C)cc3)C2c2ccc(OC)cc2)c1
InChIInChI=1S/C25H24N2O5S/c1-17-7-13-22(14-8-17)33(29,30)24-23(18-9-11-21(31-2)12-10-18)27(16-26-24)20-6-4-5-19(15-20)25(28)32-3/h4-16,23-24H,1-3H3
InChIKeyKSWFVZNAJVASNE-UHFFFAOYSA-N
XLogP4.18
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (4S,5R)-5-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4,5-dihydroimidazole-4-carboxylate
CID 101422314
methyl 3-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108665725
methyl 3-[(3E)-3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108665690
methyl 4-[(2S)-4-hydroxy-1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-2-yl]benzoate
CID 30845007
[5-amino-1-(4-methoxyphenyl)sulfonylpyrazol-3-yl] 3-methylbenzoate
CID 4225458
methyl 3-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108665689
methyl 3-[(4-methylphenyl)sulfonylsulfanylamino]benzoate
CID 138467835
methyl 3-[[6-(4-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]benzoate
CID 20898989
CID 70265363
CID 70265363
methyl 3-[2-[(E)-2-(4-methoxyphenyl)ethenyl]morpholin-4-yl]benzoate
CID 175359172
methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 50888948
methyl 3-(4,5-dimethylimidazol-1-yl)benzoate
CID 71378704

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-yl]benzoate?
The IUPAC name of methyl 3-[5-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-yl]benzoate (CID 163197065) is methyl 3-[5-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[5-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-yl]benzoate?
The canonical SMILES for methyl 3-[5-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-yl]benzoate is COC(=O)c1cccc(N2C=NC(S(=O)(=O)c3ccc(C)cc3)C2c2ccc(OC)cc2)c1.
What is the InChIKey of methyl 3-[5-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-yl]benzoate?
The InChIKey is KSWFVZNAJVASNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-17-7-13-22(14-8-17)33(29,30)24-23(18-9-11-21(31-2)12-10-18)27(16-26-24)20-6-4-5-19(15-20)25(28)32-3/h4-16,23-24H,1-3H3.
What are the key properties of methyl 3-[5-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-yl]benzoate?
methyl 3-[5-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-yl]benzoate has a molecular weight of 464.54 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonyl-4,5-dihydroimidazol-1-yl]benzoate is sourced from PubChem (CID 163197065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).