2-(4-fluorophenyl)-5-[5-(hydroxymethyl)-1-methylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C25H30FN3O5S — CID 123336805

About 2-(4-fluorophenyl)-5-[5-(hydroxymethyl)-1-methylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[5-(hydroxymethyl)-1-methylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123336805) has the molecular formula C25H30FN3O5S and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[5-(hydroxymethyl)-1-methylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[5-(hydroxymethyl)-1-methylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123336805
• Molecular Formula: C25H30FN3O5S
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.19
• IUPAC Name: 2-(4-fluorophenyl)-5-[5-(hydroxymethyl)-1-methylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(C3CC(CO)CN(C)C3)cc12
• InChI: InChI=1S/C25H30FN3O5S/c1-27-25(31)23-20-10-19(17-9-15(14-30)12-28(2)13-17)21(29(3)35(4,32)33)11-22(20)34-24(23)16-5-7-18(26)8-6-16/h5-8,10-11,15,17,30H,9,12-14H2,1-4H3,(H,27,31)
• InChIKey: JDAMXDUCZXLEJI-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 103.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[5-(hydroxymethyl)-1-methylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-5-[5-(hydroxymethyl)-1-methylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123336805) is 2-(4-fluorophenyl)-5-[5-(hydroxymethyl)-1-methylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-5-[5-(hydroxymethyl)-1-methylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-5-[5-(hydroxymethyl)-1-methylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(C3CC(CO)CN(C)C3)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-5-[5-(hydroxymethyl)-1-methylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is JDAMXDUCZXLEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O5S/c1-27-25(31)23-20-10-19(17-9-15(14-30)12-28(2)13-17)21(29(3)35(4,32)33)11-22(20)34-24(23)16-5-7-18(26)8-6-16/h5-8,10-11,15,17,30H,9,12-14H2,1-4H3,(H,27,31).

What are the key properties of 2-(4-fluorophenyl)-5-[5-(hydroxymethyl)-1-methylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-5-[5-(hydroxymethyl)-1-methylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-[5-(hydroxymethyl)-1-methylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123336805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).