1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]urea

C21H26FN3O5S — CID 55739098

About 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]urea

1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]urea (PubChem CID 55739098) has the molecular formula C21H26FN3O5S and a molecular weight of 451.52 g/mol. Its IUPAC name is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]urea
• PubChem CID: 55739098
• Molecular Formula: C21H26FN3O5S
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.16
• IUPAC Name: 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]urea
• SMILES: CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)NCCc2cc(F)cc3c2OCOC3)cc1
• InChI: InChI=1S/C21H26FN3O5S/c1-14(2)25(3)31(27,28)19-6-4-18(5-7-19)24-21(26)23-9-8-15-10-17(22)11-16-12-29-13-30-20(15)16/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H2,23,24,26)
• InChIKey: VJUVBXFQHXTEFC-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]urea?

The IUPAC name of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]urea (CID 55739098) is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]urea.

What is the SMILES notation for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]urea?

The canonical SMILES for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]urea is CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)NCCc2cc(F)cc3c2OCOC3)cc1.

What is the InChIKey of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]urea?

The InChIKey is VJUVBXFQHXTEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O5S/c1-14(2)25(3)31(27,28)19-6-4-18(5-7-19)24-21(26)23-9-8-15-10-17(22)11-16-12-29-13-30-20(15)16/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H2,23,24,26).

What are the key properties of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]urea?

1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]urea has a molecular weight of 451.52 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]urea is sourced from PubChem (CID 55739098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).