5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide

C26H29FN2O5S — CID 67717185

About 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide

5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 67717185) has the molecular formula C26H29FN2O5S and a molecular weight of 500.59 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 67717185
• Molecular Formula: C26H29FN2O5S
• Molecular Weight: 500.59 g/mol
• Exact Mass: 500.18
• IUPAC Name: 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
• SMILES: C/C=C(\COC)CN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O
• InChI: InChI=1S/C26H29FN2O5S/c1-5-16(15-33-3)14-29(35(4,31)32)22-13-23-21(12-20(22)17-6-7-17)24(26(30)28-2)25(34-23)18-8-10-19(27)11-9-18/h5,8-13,17H,6-7,14-15H2,1-4H3,(H,28,30)/b16-5-
• InChIKey: NMWUOJKUHGYXBE-BNCCVWRVSA-N
• XLogP: 4.83
• TPSA: 88.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.59
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide (CID 67717185) is 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide is C/C=C(\COC)CN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O.

What is the InChIKey of 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is NMWUOJKUHGYXBE-BNCCVWRVSA-N. The full InChI is InChI=1S/C26H29FN2O5S/c1-5-16(15-33-3)14-29(35(4,31)32)22-13-23-21(12-20(22)17-6-7-17)24(26(30)28-2)25(34-23)18-8-10-19(27)11-9-18/h5,8-13,17H,6-7,14-15H2,1-4H3,(H,28,30)/b16-5-.

What are the key properties of 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?

5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 500.59 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 67717185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).