1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C23H20F3N3O5S — CID 90102064

About 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 90102064) has the molecular formula C23H20F3N3O5S and a molecular weight of 507.49 g/mol. Its IUPAC name is 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 90102064
• Molecular Formula: C23H20F3N3O5S
• Molecular Weight: 507.49 g/mol
• Exact Mass: 507.11
• IUPAC Name: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H20F3N3O5S/c1-14-5-6-17(28-22(30)27-16-4-2-3-15(11-16)23(24,25)26)13-21(14)35(31,32)29-18-7-8-19-20(12-18)34-10-9-33-19/h2-8,11-13,29H,9-10H2,1H3,(H2,27,28,30)
• InChIKey: SFMPUNHMSHICKA-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.49
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 90102064) is 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is SFMPUNHMSHICKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O5S/c1-14-5-6-17(28-22(30)27-16-4-2-3-15(11-16)23(24,25)26)13-21(14)35(31,32)29-18-7-8-19-20(12-18)34-10-9-33-19/h2-8,11-13,29H,9-10H2,1H3,(H2,27,28,30).

What are the key properties of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 507.49 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90102064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).