1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]urea

C21H25FN4O4S — CID 130356344

About 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]urea

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]urea (PubChem CID 130356344) has the molecular formula C21H25FN4O4S and a molecular weight of 448.52 g/mol. Its IUPAC name is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]urea.

Molecular Properties

• Compound Name: 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]urea
• PubChem CID: 130356344
• Molecular Formula: C21H25FN4O4S
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.16
• IUPAC Name: 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]urea
• SMILES: Cc1nc2cc(NS(=O)(=O)NC(=O)Nc3c(C(C)C)cc(F)cc3C(C)C)ccc2o1
• InChI: InChI=1S/C21H25FN4O4S/c1-11(2)16-8-14(22)9-17(12(3)4)20(16)24-21(27)26-31(28,29)25-15-6-7-19-18(10-15)23-13(5)30-19/h6-12,25H,1-5H3,(H2,24,26,27)
• InChIKey: LPRSNJSUCFQEDA-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 113.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]urea?

The IUPAC name of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]urea (CID 130356344) is 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]urea.

What is the SMILES notation for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]urea?

The canonical SMILES for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]urea is Cc1nc2cc(NS(=O)(=O)NC(=O)Nc3c(C(C)C)cc(F)cc3C(C)C)ccc2o1.

What is the InChIKey of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]urea?

The InChIKey is LPRSNJSUCFQEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4S/c1-11(2)16-8-14(22)9-17(12(3)4)20(16)24-21(27)26-31(28,29)25-15-6-7-19-18(10-15)23-13(5)30-19/h6-12,25H,1-5H3,(H2,24,26,27).

What are the key properties of 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]urea?

1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]urea has a molecular weight of 448.52 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(2-methyl-1,3-benzoxazol-5-yl)sulfamoyl]urea is sourced from PubChem (CID 130356344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).