1-[2-[4-[[2-butan-2-yl-4-(difluoromethylsulfanyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea

C29H36F2N4O3S2 — CID 56995897

IUPAC1-[2-[4-[[2-butan-2-yl-4-(difluoromethylsulfanyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea
SMILESCCC(C)c1nc(SC(F)F)cn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCC2CCCCC2)cc1
InChIInChI=1S/C29H36F2N4O3S2/c1-3-20(2)27-33-26(39-28(30)31)19-35(27)18-22-13-15-23(16-14-22)24-11-7-8-12-25(24)40(37,38)34-29(36)32-17-21-9-5-4-6-10-21/h7-8,11-16,19-21,28H,3-6,9-10,17-18H2,1-2H3,(H2,32,34,36)
InChIKeyIDGFSJAOYILLJU-UHFFFAOYSA-N
MW590.76 g/mol
LogP6.99
Rot. Bonds11

About 1-[2-[4-[[2-butan-2-yl-4-(difluoromethylsulfanyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea

1-[2-[4-[[2-butan-2-yl-4-(difluoromethylsulfanyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea (PubChem CID 56995897) has the molecular formula C29H36F2N4O3S2 and a molecular weight of 590.76 g/mol. Its IUPAC name is 1-[2-[4-[[2-butan-2-yl-4-(difluoromethylsulfanyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea.

Molecular Properties

Compound Name1-[2-[4-[[2-butan-2-yl-4-(difluoromethylsulfanyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea
PubChem CID56995897
Molecular FormulaC29H36F2N4O3S2
Molecular Weight590.76 g/mol
Exact Mass590.22
IUPAC Name1-[2-[4-[[2-butan-2-yl-4-(difluoromethylsulfanyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea
SMILESCCC(C)c1nc(SC(F)F)cn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCC2CCCCC2)cc1
InChIInChI=1S/C29H36F2N4O3S2/c1-3-20(2)27-33-26(39-28(30)31)19-35(27)18-22-13-15-23(16-14-22)24-11-7-8-12-25(24)40(37,38)34-29(36)32-17-21-9-5-4-6-10-21/h7-8,11-16,19-21,28H,3-6,9-10,17-18H2,1-2H3,(H2,32,34,36)
InChIKeyIDGFSJAOYILLJU-UHFFFAOYSA-N
XLogP6.99
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[4-[(2-butan-2-yl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea
CID 57253837
1-[2-[4-[[4-(difluoromethylsulfanyl)-2-propan-2-ylimidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-[(4-fluorophenyl)methyl]urea
CID 57134354
1-[2-[4-[(2-butyl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-propylurea
CID 10028954
ethyl 2-cyclopropyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10099246
1-[2-[4-[(5-acetyl-2-butyl-4-methylsulfanylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-3-propylurea
CID 67559771
methyl 2-[[2-butyl-5-methylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]acetate
CID 10483924
2-butyl-N-(cyclohexylmethyl)-3-[[4-[2-(methylsulfonylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 54070946
2-butyl-5-methylsulfinyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10325487
N-[2-[4-[[5-(aminomethyl)-4-ethyl-2-propoxyimidazol-1-yl]methyl]phenyl]phenyl]sulfonylacetamide
CID 68720224
sodium 2-[3-[[4-[2-(benzylcarbamoylsulfamoyl)phenyl]phenyl]methyl]-2-(1-hydroxyhexyl)-5-methylsulfanylimidazol-4-yl]acetate
CID 23693680
2-butyl-5-phenylsulfanyl-3-[[4-[2-(propylcarbamoylsulfamoyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10461320
N-[2-[4-[(5,7-diethyl-2-oxo-1,6-naphthyridin-1-yl)methyl]phenyl]phenyl]sulfonylacetamide
CID 19093738

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[2-butan-2-yl-4-(difluoromethylsulfanyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea?
The IUPAC name of 1-[2-[4-[[2-butan-2-yl-4-(difluoromethylsulfanyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea (CID 56995897) is 1-[2-[4-[[2-butan-2-yl-4-(difluoromethylsulfanyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea.
What is the SMILES notation for 1-[2-[4-[[2-butan-2-yl-4-(difluoromethylsulfanyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea?
The canonical SMILES for 1-[2-[4-[[2-butan-2-yl-4-(difluoromethylsulfanyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea is CCC(C)c1nc(SC(F)F)cn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)NCC2CCCCC2)cc1.
What is the InChIKey of 1-[2-[4-[[2-butan-2-yl-4-(difluoromethylsulfanyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea?
The InChIKey is IDGFSJAOYILLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N4O3S2/c1-3-20(2)27-33-26(39-28(30)31)19-35(27)18-22-13-15-23(16-14-22)24-11-7-8-12-25(24)40(37,38)34-29(36)32-17-21-9-5-4-6-10-21/h7-8,11-16,19-21,28H,3-6,9-10,17-18H2,1-2H3,(H2,32,34,36).
What are the key properties of 1-[2-[4-[[2-butan-2-yl-4-(difluoromethylsulfanyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea?
1-[2-[4-[[2-butan-2-yl-4-(difluoromethylsulfanyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea has a molecular weight of 590.76 g/mol, XLogP of 6.99, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[2-butan-2-yl-4-(difluoromethylsulfanyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonyl-3-(cyclohexylmethyl)urea is sourced from PubChem (CID 56995897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).