1-(4-sulfamoylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

C15H12F3N3O5S — CID 1179235

IUPAC1-(4-sulfamoylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESNS(=O)(=O)c1ccc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)cc1
InChIInChI=1S/C15H12F3N3O5S/c16-14(17,18)15(25-11-3-1-2-4-12(11)26-15)21-13(22)20-9-5-7-10(8-6-9)27(19,23)24/h1-8H,(H2,19,23,24)(H2,20,21,22)
InChIKeyFNKJYXLILPEIAK-UHFFFAOYSA-N
MW403.34 g/mol
LogP2.14
Rot. Bonds3

About 1-(4-sulfamoylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea

1-(4-sulfamoylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (PubChem CID 1179235) has the molecular formula C15H12F3N3O5S and a molecular weight of 403.34 g/mol. Its IUPAC name is 1-(4-sulfamoylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.

Molecular Properties

Compound Name1-(4-sulfamoylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
PubChem CID1179235
Molecular FormulaC15H12F3N3O5S
Molecular Weight403.34 g/mol
Exact Mass403.04
IUPAC Name1-(4-sulfamoylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
SMILESNS(=O)(=O)c1ccc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)cc1
InChIInChI=1S/C15H12F3N3O5S/c16-14(17,18)15(25-11-3-1-2-4-12(11)26-15)21-13(22)20-9-5-7-10(8-6-9)27(19,23)24/h1-8H,(H2,19,23,24)(H2,20,21,22)
InChIKeyFNKJYXLILPEIAK-UHFFFAOYSA-N
XLogP2.14
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-phenyl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 756384
1-(4-sulfamoylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 2813478
1-benzhydryl-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea
CID 2160647
1-[5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 2160806
2,2,3,3,3-pentafluoro-N-(4-sulfamoylphenyl)propanamide
CID 91742405
1-carbamoyl-3-(4-sulfamoylphenyl)urea
CID 86191002
1-(2-iodophenyl)-3-(4-sulfamoylphenyl)urea
CID 68630610
1-pyridin-4-yl-3-(4-sulfamoylphenyl)urea
CID 108892683
1-(3-methylbutan-2-yl)-3-(4-sulfamoylphenyl)urea
CID 47120702
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(4-sulfamoylphenyl)urea
CID 27869210
1-phenyl-3-[4-[(1R)-1-[(4-sulfamoylphenyl)carbamoylamino]ethyl]phenyl]urea
CID 52504623
1-(4-sulfamoylphenyl)-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 24651183

Frequently Asked Questions

What is the IUPAC name of 1-(4-sulfamoylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The IUPAC name of 1-(4-sulfamoylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea (CID 1179235) is 1-(4-sulfamoylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea.
What is the SMILES notation for 1-(4-sulfamoylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The canonical SMILES for 1-(4-sulfamoylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is NS(=O)(=O)c1ccc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)cc1.
What is the InChIKey of 1-(4-sulfamoylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
The InChIKey is FNKJYXLILPEIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O5S/c16-14(17,18)15(25-11-3-1-2-4-12(11)26-15)21-13(22)20-9-5-7-10(8-6-9)27(19,23)24/h1-8H,(H2,19,23,24)(H2,20,21,22).
What are the key properties of 1-(4-sulfamoylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea?
1-(4-sulfamoylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea has a molecular weight of 403.34 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-sulfamoylphenyl)-3-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]urea is sourced from PubChem (CID 1179235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).