5-[3-(4-cyanoanilino)-4-methanimidoylphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C32H26FN5O4S — CID 123968891

About 5-[3-(4-cyanoanilino)-4-methanimidoylphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[3-(4-cyanoanilino)-4-methanimidoylphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 123968891) has the molecular formula C32H26FN5O4S and a molecular weight of 595.66 g/mol. Its IUPAC name is 5-[3-(4-cyanoanilino)-4-methanimidoylphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(4-cyanoanilino)-4-methanimidoylphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 123968891
• Molecular Formula: C32H26FN5O4S
• Molecular Weight: 595.66 g/mol
• Exact Mass: 595.17
• IUPAC Name: 5-[3-(4-cyanoanilino)-4-methanimidoylphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
• SMILES: [H]/N=C/c1ccc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2N(C)S(C)(=O)=O)cc1Nc1ccc(C#N)cc1
• InChI: InChI=1S/C32H26FN5O4S/c1-36-32(39)30-26-15-25(21-6-7-22(18-35)27(14-21)37-24-12-4-19(17-34)5-13-24)28(38(2)43(3,40)41)16-29(26)42-31(30)20-8-10-23(33)11-9-20/h4-16,18,35,37H,1-3H3,(H,36,39)/b35-18+
• InChIKey: GFJPLDSCODRPMK-MWBNBJEGSA-N
• XLogP: 6.27
• TPSA: 139.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.66
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[3-(4-cyanoanilino)-4-methanimidoylphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 123968891) is 5-[3-(4-cyanoanilino)-4-methanimidoylphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 5-[3-(4-cyanoanilino)-4-methanimidoylphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is [H]/N=C/c1ccc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2N(C)S(C)(=O)=O)cc1Nc1ccc(C#N)cc1.

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

The InChIKey is GFJPLDSCODRPMK-MWBNBJEGSA-N. The full InChI is InChI=1S/C32H26FN5O4S/c1-36-32(39)30-26-15-25(21-6-7-22(18-35)27(14-21)37-24-12-4-19(17-34)5-13-24)28(38(2)43(3,40)41)16-29(26)42-31(30)20-8-10-23(33)11-9-20/h4-16,18,35,37H,1-3H3,(H,36,39)/b35-18+.

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

5-[3-(4-cyanoanilino)-4-methanimidoylphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 595.66 g/mol, XLogP of 6.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4-cyanoanilino)-4-methanimidoylphenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123968891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).