1-(4-sulfamoylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea

C17H18F3N3O4S — CID 24650999

IUPAC1-(4-sulfamoylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESNS(=O)(=O)c1ccc(NC(=O)NCc2ccc(COCC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H18F3N3O4S/c18-17(19,20)11-27-10-13-3-1-12(2-4-13)9-22-16(24)23-14-5-7-15(8-6-14)28(21,25)26/h1-8H,9-11H2,(H2,21,25,26)(H2,22,23,24)
InChIKeyNNUWFCKDUSCYLZ-UHFFFAOYSA-N
MW417.41 g/mol
LogP2.73
Rot. Bonds7

About 1-(4-sulfamoylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea

1-(4-sulfamoylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (PubChem CID 24650999) has the molecular formula C17H18F3N3O4S and a molecular weight of 417.41 g/mol. Its IUPAC name is 1-(4-sulfamoylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(4-sulfamoylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
PubChem CID24650999
Molecular FormulaC17H18F3N3O4S
Molecular Weight417.41 g/mol
Exact Mass417.10
IUPAC Name1-(4-sulfamoylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESNS(=O)(=O)c1ccc(NC(=O)NCc2ccc(COCC(F)(F)F)cc2)cc1
InChIInChI=1S/C17H18F3N3O4S/c18-17(19,20)11-27-10-13-3-1-12(2-4-13)9-22-16(24)23-14-5-7-15(8-6-14)28(21,25)26/h1-8H,9-11H2,(H2,21,25,26)(H2,22,23,24)
InChIKeyNNUWFCKDUSCYLZ-UHFFFAOYSA-N
XLogP2.73
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 17486584
1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 27870188
1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24664664
1-(4-pyrrol-1-ylphenyl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 108886735
1-[(3-fluorophenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 108898468
1-(2,3,4,5,6-pentafluorophenyl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 11269442
2-[(4-fluorophenyl)methylcarbamoylamino]-N-(4-sulfamoylphenyl)acetamide
CID 18276908
N-[[4-(methylsulfamoyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 55587041
1-(4-sulfamoylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 2813478
N-methyl-N-[1-(4-sulfamoylphenyl)ethyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 46699399
1-[(3-methylphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 108898098
1-[(2-methylphenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24612899

Frequently Asked Questions

What is the IUPAC name of 1-(4-sulfamoylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-(4-sulfamoylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (CID 24650999) is 1-(4-sulfamoylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(4-sulfamoylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(4-sulfamoylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is NS(=O)(=O)c1ccc(NC(=O)NCc2ccc(COCC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(4-sulfamoylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The InChIKey is NNUWFCKDUSCYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4S/c18-17(19,20)11-27-10-13-3-1-12(2-4-13)9-22-16(24)23-14-5-7-15(8-6-14)28(21,25)26/h1-8H,9-11H2,(H2,21,25,26)(H2,22,23,24).
What are the key properties of 1-(4-sulfamoylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
1-(4-sulfamoylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea has a molecular weight of 417.41 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-sulfamoylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 24650999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).