1-[2-[4-[[4-(difluoromethylsulfanyl)-2-propan-2-ylimidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-[(4-fluorophenyl)methyl]urea

C28H27F3N4O3S2 — CID 57134354

IUPAC1-[2-[4-[[4-(difluoromethylsulfanyl)-2-propan-2-ylimidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-[(4-fluorophenyl)methyl]urea
SMILESCC(C)c1nc(SC(F)F)cn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C28H27F3N4O3S2/c1-18(2)26-33-25(39-27(30)31)17-35(26)16-20-7-11-21(12-8-20)23-5-3-4-6-24(23)40(37,38)34-28(36)32-15-19-9-13-22(29)14-10-19/h3-14,17-18,27H,15-16H2,1-2H3,(H2,32,34,36)
InChIKeySBQAIELSQOEZTF-UHFFFAOYSA-N
MW588.68 g/mol
LogP6.36
Rot. Bonds10

About 1-[2-[4-[[4-(difluoromethylsulfanyl)-2-propan-2-ylimidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-[(4-fluorophenyl)methyl]urea

1-[2-[4-[[4-(difluoromethylsulfanyl)-2-propan-2-ylimidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-[(4-fluorophenyl)methyl]urea (PubChem CID 57134354) has the molecular formula C28H27F3N4O3S2 and a molecular weight of 588.68 g/mol. Its IUPAC name is 1-[2-[4-[[4-(difluoromethylsulfanyl)-2-propan-2-ylimidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-[4-[[4-(difluoromethylsulfanyl)-2-propan-2-ylimidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-[(4-fluorophenyl)methyl]urea
PubChem CID57134354
Molecular FormulaC28H27F3N4O3S2
Molecular Weight588.68 g/mol
Exact Mass588.15
IUPAC Name1-[2-[4-[[4-(difluoromethylsulfanyl)-2-propan-2-ylimidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-[(4-fluorophenyl)methyl]urea
SMILESCC(C)c1nc(SC(F)F)cn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C28H27F3N4O3S2/c1-18(2)26-33-25(39-27(30)31)17-35(26)16-20-7-11-21(12-8-20)23-5-3-4-6-24(23)40(37,38)34-28(36)32-15-19-9-13-22(29)14-10-19/h3-14,17-18,27H,15-16H2,1-2H3,(H2,32,34,36)
InChIKeySBQAIELSQOEZTF-UHFFFAOYSA-N
XLogP6.36
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.68
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[4-[[2-butan-2-yl-4-(difluoromethylsulfanyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea
CID 56995897
1-[(4-fluorophenyl)methyl]-3-(2-phenylphenyl)sulfonylurea
CID 142661395
1-[2-[4-[(2-butan-2-yl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea
CID 57253837
sodium 2-[3-[[4-[2-(benzylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-(1-hydroxyhexyl)-5-methylsulfanylimidazol-4-yl]acetate
CID 23693680
1-[2-[4-[(5-acetyl-2-butyl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-propylurea
CID 67559771
1-(2-methylphenyl)sulfonyl-3-[(4-methylsulfanylphenyl)methyl]urea
CID 25042936
ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10099246
1-[(4-fluorophenyl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]urea
CID 60577099
methyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate
CID 10483924
N-[(4-fluorophenyl)methyl]-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 7621426
N-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenyl]phenyl]sulfonylacetamide
CID 19093738
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 8003176

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[4-(difluoromethylsulfanyl)-2-propan-2-ylimidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[2-[4-[[4-(difluoromethylsulfanyl)-2-propan-2-ylimidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-[(4-fluorophenyl)methyl]urea (CID 57134354) is 1-[2-[4-[[4-(difluoromethylsulfanyl)-2-propan-2-ylimidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[2-[4-[[4-(difluoromethylsulfanyl)-2-propan-2-ylimidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[2-[4-[[4-(difluoromethylsulfanyl)-2-propan-2-ylimidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-[(4-fluorophenyl)methyl]urea is CC(C)c1nc(SC(F)F)cn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[2-[4-[[4-(difluoromethylsulfanyl)-2-propan-2-ylimidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is SBQAIELSQOEZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3S2/c1-18(2)26-33-25(39-27(30)31)17-35(26)16-20-7-11-21(12-8-20)23-5-3-4-6-24(23)40(37,38)34-28(36)32-15-19-9-13-22(29)14-10-19/h3-14,17-18,27H,15-16H2,1-2H3,(H2,32,34,36).
What are the key properties of 1-[2-[4-[[4-(difluoromethylsulfanyl)-2-propan-2-ylimidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-[(4-fluorophenyl)methyl]urea?
1-[2-[4-[[4-(difluoromethylsulfanyl)-2-propan-2-ylimidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 588.68 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[4-(difluoromethylsulfanyl)-2-propan-2-ylimidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 57134354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).