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

C22H17F6N3O3S — CID 90145375

IUPAC1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1
InChIInChI=1S/C22H17F6N3O3S/c23-21(24,25)13-29-35(33,34)17-9-10-18(14-5-2-1-3-6-14)19(12-17)31-20(32)30-16-8-4-7-15(11-16)22(26,27)28/h1-12,29H,13H2,(H2,30,31,32)
InChIKeyJOOHGSGEBMBVER-UHFFFAOYSA-N
MW517.45 g/mol
LogP5.86
Rot. Bonds6

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

1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 90145375) has the molecular formula C22H17F6N3O3S and a molecular weight of 517.45 g/mol. Its IUPAC name is 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID90145375
Molecular FormulaC22H17F6N3O3S
Molecular Weight517.45 g/mol
Exact Mass517.09
IUPAC Name1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1
InChIInChI=1S/C22H17F6N3O3S/c23-21(24,25)13-29-35(33,34)17-9-10-18(14-5-2-1-3-6-14)19(12-17)31-20(32)30-16-8-4-7-15(11-16)22(26,27)28/h1-12,29H,13H2,(H2,30,31,32)
InChIKeyJOOHGSGEBMBVER-UHFFFAOYSA-N
XLogP5.86
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.45
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-Phenyl-3-(2-(4-sulfamoylphenyl)ethyl)urea
CID 4229592
Agi-6780
CID 71299339
1-(3,5-Dimethylphenyl)-3-[5-(dimethylsulfamoyl)-2-methylphenyl]urea
CID 2812298
1-(3-Sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2812934
1-(3-Carbamimidoylphenyl)-3-[3-[(2,3,6-trifluorophenyl)methylsulfamoyl]phenyl]urea
CID 20872444
1-(3-Carbamimidoylphenyl)-3-[3-[(4-sulfamoylphenyl)methylsulfamoyl]phenyl]urea
CID 20872445
4-(3-Benzhydrylureido)Benzenesulfonamide
CID 27869350
4-(3-Biphenyl-2-ylureido)benzenesulfonamide
CID 51356010
1-(2-Propan-2-ylphenyl)-3-(3-sulfamoylphenyl)urea
CID 56836444
2-methyl-N-(4-phenylphenyl)-6-sulfamoyl-2,3-dihydroindole-1-carboxamide
CID 142032479
N-ethyl-4-[({[3-(trifluoromethyl)phenyl]amino}carbonyl)amino]benzenesulfonamide
CID 2211952
1-[4-(Diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 2632862

Frequently Asked Questions

What is the IUPAC name of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 90145375) is 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1.
What is the InChIKey of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is JOOHGSGEBMBVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N3O3S/c23-21(24,25)13-29-35(33,34)17-9-10-18(14-5-2-1-3-6-14)19(12-17)31-20(32)30-16-8-4-7-15(11-16)22(26,27)28/h1-12,29H,13H2,(H2,30,31,32).
What are the key properties of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 517.45 g/mol, XLogP of 5.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90145375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).