5-fluoro-N-[3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide

C24H19F4N3O5S — CID 158438205

About 5-fluoro-N-[3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide

5-fluoro-N-[3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide (PubChem CID 158438205) has the molecular formula C24H19F4N3O5S and a molecular weight of 537.49 g/mol. Its IUPAC name is 5-fluoro-N-[3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide.

Molecular Properties

• Compound Name: 5-fluoro-N-[3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide
• PubChem CID: 158438205
• Molecular Formula: C24H19F4N3O5S
• Molecular Weight: 537.49 g/mol
• Exact Mass: 537.10
• IUPAC Name: 5-fluoro-N-[3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide
• SMILES: CC(NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)CCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1
• InChI: InChI=1S/C24H19F4N3O5S/c1-14(31-37(33,34)23-11-16-10-17(25)4-9-22(16)35-23)21(32)8-5-18-12-20(30-13-29-18)15-2-6-19(7-3-15)36-24(26,27)28/h2-4,6-7,9-14,31H,5,8H2,1H3
• InChIKey: HCMJVTFJKCBVPB-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 111.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide?

The IUPAC name of 5-fluoro-N-[3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide (CID 158438205) is 5-fluoro-N-[3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide.

What is the SMILES notation for 5-fluoro-N-[3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide?

The canonical SMILES for 5-fluoro-N-[3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide is CC(NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)CCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1.

What is the InChIKey of 5-fluoro-N-[3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide?

The InChIKey is HCMJVTFJKCBVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N3O5S/c1-14(31-37(33,34)23-11-16-10-17(25)4-9-22(16)35-23)21(32)8-5-18-12-20(30-13-29-18)15-2-6-19(7-3-15)36-24(26,27)28/h2-4,6-7,9-14,31H,5,8H2,1H3.

What are the key properties of 5-fluoro-N-[3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide?

5-fluoro-N-[3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide has a molecular weight of 537.49 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[3-oxo-5-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide is sourced from PubChem (CID 158438205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).