2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide

C23H18F4N4O4S — CID 122685644

About 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide

2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide (PubChem CID 122685644) has the molecular formula C23H18F4N4O4S and a molecular weight of 522.48 g/mol. Its IUPAC name is 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide
• PubChem CID: 122685644
• Molecular Formula: C23H18F4N4O4S
• Molecular Weight: 522.48 g/mol
• Exact Mass: 522.10
• IUPAC Name: 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide
• SMILES: CN(CC(=O)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)S(=O)(=O)c1cc2cc(F)ccc2o1
• InChI: InChI=1S/C23H18F4N4O4S/c1-31(36(33,34)22-9-15-8-17(24)6-7-20(15)35-22)12-21(32)28-11-18-10-19(30-13-29-18)14-2-4-16(5-3-14)23(25,26)27/h2-10,13H,11-12H2,1H3,(H,28,32)
• InChIKey: VUXFEKXDWWRHGL-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 105.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?

The IUPAC name of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide (CID 122685644) is 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide.

What is the SMILES notation for 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?

The canonical SMILES for 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide is CN(CC(=O)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)S(=O)(=O)c1cc2cc(F)ccc2o1.

What is the InChIKey of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?

The InChIKey is VUXFEKXDWWRHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O4S/c1-31(36(33,34)22-9-15-8-17(24)6-7-20(15)35-22)12-21(32)28-11-18-10-19(30-13-29-18)14-2-4-16(5-3-14)23(25,26)27/h2-10,13H,11-12H2,1H3,(H,28,32).

What are the key properties of 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide?

2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide has a molecular weight of 522.48 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-fluoro-1-benzofuran-2-yl)sulfonyl-methylamino]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide is sourced from PubChem (CID 122685644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).