5-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide

C30H32FN3O6S2 — CID 121356522

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

5-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (PubChem CID 121356522) has the molecular formula C30H32FN3O6S2 and a molecular weight of 613.73 g/mol. Its IUPAC name is 5-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• PubChem CID: 121356522
• Molecular Formula: C30H32FN3O6S2
• Molecular Weight: 613.73 g/mol
• Exact Mass: 613.17
• IUPAC Name: 5-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@H]3CCCN(S(=O)(=O)c4ccccc4F)C3)cc12
• InChI: InChI=1S/C30H32FN3O6S2/c1-19-11-13-20(14-12-19)29-28(30(35)32-2)23-16-22(25(17-26(23)40-29)33(3)41(4,36)37)21-8-7-15-34(18-21)42(38,39)27-10-6-5-9-24(27)31/h5-6,9-14,16-17,21H,7-8,15,18H2,1-4H3,(H,32,35)/t21-/m0/s1
• InChIKey: WMGQLZOOIYYJKW-NRFANRHFSA-N
• XLogP: 4.87
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.73
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide (CID 121356522) is 5-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 5-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c([C@H]3CCCN(S(=O)(=O)c4ccccc4F)C3)cc12.

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

The InChIKey is WMGQLZOOIYYJKW-NRFANRHFSA-N. The full InChI is InChI=1S/C30H32FN3O6S2/c1-19-11-13-20(14-12-19)29-28(30(35)32-2)23-16-22(25(17-26(23)40-29)33(3)41(4,36)37)21-8-7-15-34(18-21)42(38,39)27-10-6-5-9-24(27)31/h5-6,9-14,16-17,21H,7-8,15,18H2,1-4H3,(H,32,35)/t21-/m0/s1.

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

5-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide has a molecular weight of 613.73 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 121356522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).