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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).