1-[3-(diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C18H20F3N3O3S — CID 4094710

IUPAC1-[3-(diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCN(CC)S(=O)(=O)c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H20F3N3O3S/c1-3-24(4-2)28(26,27)16-10-6-9-15(12-16)23-17(25)22-14-8-5-7-13(11-14)18(19,20)21/h5-12H,3-4H2,1-2H3,(H2,22,23,25)
InChIKeyYFHMEHGGLJWWGN-UHFFFAOYSA-N
MW415.44 g/mol
LogP4.38
Rot. Bonds6

About 1-[3-(diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-(diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 4094710) has the molecular formula C18H20F3N3O3S and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-[3-(diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID4094710
Molecular FormulaC18H20F3N3O3S
Molecular Weight415.44 g/mol
Exact Mass415.12
IUPAC Name1-[3-(diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCN(CC)S(=O)(=O)c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H20F3N3O3S/c1-3-24(4-2)28(26,27)16-10-6-9-15(12-16)23-17(25)22-14-8-5-7-13(11-14)18(19,20)21/h5-12H,3-4H2,1-2H3,(H2,22,23,25)
InChIKeyYFHMEHGGLJWWGN-UHFFFAOYSA-N
XLogP4.38
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-(diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 4094710) is 1-[3-(diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-(diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CCN(CC)S(=O)(=O)c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[3-(diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is YFHMEHGGLJWWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3S/c1-3-24(4-2)28(26,27)16-10-6-9-15(12-16)23-17(25)22-14-8-5-7-13(11-14)18(19,20)21/h5-12H,3-4H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[3-(diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-(diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 415.44 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4094710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).