2-(4-fluorophenyl)-5-[(1S)-3-[2-(4-fluorophenyl)acetyl]cyclohexyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C32H32F2N2O5S — CID 121360237

About 2-(4-fluorophenyl)-5-[(1S)-3-[2-(4-fluorophenyl)acetyl]cyclohexyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[(1S)-3-[2-(4-fluorophenyl)acetyl]cyclohexyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 121360237) has the molecular formula C32H32F2N2O5S and a molecular weight of 594.68 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[(1S)-3-[2-(4-fluorophenyl)acetyl]cyclohexyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[(1S)-3-[2-(4-fluorophenyl)acetyl]cyclohexyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 121360237
• Molecular Formula: C32H32F2N2O5S
• Molecular Weight: 594.68 g/mol
• Exact Mass: 594.20
• IUPAC Name: 2-(4-fluorophenyl)-5-[(1S)-3-[2-(4-fluorophenyl)acetyl]cyclohexyl]-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([C@H]3CCCC(C(=O)Cc4ccc(F)cc4)C3)cc12
• InChI: InChI=1S/C32H32F2N2O5S/c1-35-32(38)30-26-17-25(21-5-4-6-22(16-21)28(37)15-19-7-11-23(33)12-8-19)27(36(2)42(3,39)40)18-29(26)41-31(30)20-9-13-24(34)14-10-20/h7-14,17-18,21-22H,4-6,15-16H2,1-3H3,(H,35,38)/t21-,22?/m0/s1
• InChIKey: BILLAKVVUWMVEC-HMTLIYDFSA-N
• XLogP: 6.22
• TPSA: 96.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.68
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-5-[(1S)-3-[2-(4-fluorophenyl)acetyl]cyclohexyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 121360237) is 2-(4-fluorophenyl)-5-[(1S)-3-[2-(4-fluorophenyl)acetyl]cyclohexyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 2-(4-fluorophenyl)-5-[(1S)-3-[2-(4-fluorophenyl)acetyl]cyclohexyl]-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([C@H]3CCCC(C(=O)Cc4ccc(F)cc4)C3)cc12.

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

The InChIKey is BILLAKVVUWMVEC-HMTLIYDFSA-N. The full InChI is InChI=1S/C32H32F2N2O5S/c1-35-32(38)30-26-17-25(21-5-4-6-22(16-21)28(37)15-19-7-11-23(33)12-8-19)27(36(2)42(3,39)40)18-29(26)41-31(30)20-9-13-24(34)14-10-20/h7-14,17-18,21-22H,4-6,15-16H2,1-3H3,(H,35,38)/t21-,22?/m0/s1.

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

2-(4-fluorophenyl)-5-[(1S)-3-[2-(4-fluorophenyl)acetyl]cyclohexyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 594.68 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-[(1S)-3-[2-(4-fluorophenyl)acetyl]cyclohexyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 121360237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).