1-cyclohexyl-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea

C21H24F3N3O3S — CID 90101003

IUPAC1-cyclohexyl-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
SMILESO=C(Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1)NC1CCCCC1
InChIInChI=1S/C21H24F3N3O3S/c22-21(23,24)14-25-31(29,30)17-11-12-18(15-7-3-1-4-8-15)19(13-17)27-20(28)26-16-9-5-2-6-10-16/h1,3-4,7-8,11-13,16,25H,2,5-6,9-10,14H2,(H2,26,27,28)
InChIKeyBMIZABGBVMXEEG-UHFFFAOYSA-N
MW455.50 g/mol
LogP4.65
Rot. Bonds6

About 1-cyclohexyl-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea

1-cyclohexyl-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea (PubChem CID 90101003) has the molecular formula C21H24F3N3O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
PubChem CID90101003
Molecular FormulaC21H24F3N3O3S
Molecular Weight455.50 g/mol
Exact Mass455.15
IUPAC Name1-cyclohexyl-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
SMILESO=C(Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1)NC1CCCCC1
InChIInChI=1S/C21H24F3N3O3S/c22-21(23,24)14-25-31(29,30)17-11-12-18(15-7-3-1-4-8-15)19(13-17)27-20(28)26-16-9-5-2-6-10-16/h1,3-4,7-8,11-13,16,25H,2,5-6,9-10,14H2,(H2,26,27,28)
InChIKeyBMIZABGBVMXEEG-UHFFFAOYSA-N
XLogP4.65
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Metahexamide
CID 11259
1-Phenyl-3-(2-(4-sulfamoylphenyl)ethyl)urea
CID 4229592
Benzenesulfonamide, 4-[[[(phenylamino)carbonyl]amino]methyl]-
CID 10614528
Carbonic anhydrase inhibitor 3
CID 38150302
1-(4-Iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 60446203
3-(3-Methyl-3-phenethylureido)benzenesulfonamide
CID 157049317
1-(3,5-Dimethylphenyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]urea
CID 2812298
1-(3-Sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2812934
1-(3-(4-Isopropylpiperazin-1-ylsulfonyl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24895838
4-(3-Benzhydrylureido)Benzenesulfonamide
CID 27869350
N-ethyl-4-[3-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)phenyl]piperazine-1-carboxamid
CID 44568341
N-(4-(2-amino-2-methylpropyl)phenyl)-4-(3-benzylureido)benzenesulfonamide
CID 46882236

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The IUPAC name of 1-cyclohexyl-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea (CID 90101003) is 1-cyclohexyl-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea is O=C(Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
The InChIKey is BMIZABGBVMXEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3S/c22-21(23,24)14-25-31(29,30)17-11-12-18(15-7-3-1-4-8-15)19(13-17)27-20(28)26-16-9-5-2-6-10-16/h1,3-4,7-8,11-13,16,25H,2,5-6,9-10,14H2,(H2,26,27,28).
What are the key properties of 1-cyclohexyl-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea?
1-cyclohexyl-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea has a molecular weight of 455.50 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea is sourced from PubChem (CID 90101003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).