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

C18H17F6N3O3S — CID 90100959

IUPAC1-[2-ethyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCc1ccc(S(=O)(=O)NCC(F)(F)F)cc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F6N3O3S/c1-2-11-6-7-14(31(29,30)25-10-17(19,20)21)9-15(11)27-16(28)26-13-5-3-4-12(8-13)18(22,23)24/h3-9,25H,2,10H2,1H3,(H2,26,27,28)
InChIKeyBJOBWGCCUBUBDP-UHFFFAOYSA-N
MW469.41 g/mol
LogP4.75
Rot. Bonds6

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

1-[2-ethyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 90100959) has the molecular formula C18H17F6N3O3S and a molecular weight of 469.41 g/mol. Its IUPAC name is 1-[2-ethyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-ethyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID90100959
Molecular FormulaC18H17F6N3O3S
Molecular Weight469.41 g/mol
Exact Mass469.09
IUPAC Name1-[2-ethyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCc1ccc(S(=O)(=O)NCC(F)(F)F)cc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F6N3O3S/c1-2-11-6-7-14(31(29,30)25-10-17(19,20)21)9-15(11)27-16(28)26-13-5-3-4-12(8-13)18(22,23)24/h3-9,25H,2,10H2,1H3,(H2,26,27,28)
InChIKeyBJOBWGCCUBUBDP-UHFFFAOYSA-N
XLogP4.75
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2-ethyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]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-ethyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-ethyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 90100959) is 1-[2-ethyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-ethyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-ethyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CCc1ccc(S(=O)(=O)NCC(F)(F)F)cc1NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-ethyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is BJOBWGCCUBUBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N3O3S/c1-2-11-6-7-14(31(29,30)25-10-17(19,20)21)9-15(11)27-16(28)26-13-5-3-4-12(8-13)18(22,23)24/h3-9,25H,2,10H2,1H3,(H2,26,27,28).
What are the key properties of 1-[2-ethyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-ethyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 469.41 g/mol, XLogP of 4.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90100959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).