N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide

C30H38FNO8S — CID 158180134

About N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide

N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide (PubChem CID 158180134) has the molecular formula C30H38FNO8S and a molecular weight of 591.70 g/mol. Its IUPAC name is N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide
• PubChem CID: 158180134
• Molecular Formula: C30H38FNO8S
• Molecular Weight: 591.70 g/mol
• Exact Mass: 591.23
• IUPAC Name: N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide
• SMILES: CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCCOCCOC)S(C)(=O)=O)c(C3CC3)cc12
• InChI: InChI=1S/C30H38FNO8S/c1-4-27(33)29-25-19-24(21-5-6-21)26(20-28(25)40-30(29)22-7-9-23(31)10-8-22)32(41(3,34)35)11-12-37-15-16-39-18-17-38-14-13-36-2/h7-10,19-21H,4-6,11-18H2,1-3H3
• InChIKey: ZICUAEVQEPWDKT-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 104.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.70
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide?

The IUPAC name of N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide (CID 158180134) is N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide.

What is the SMILES notation for N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide?

The canonical SMILES for N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOCCOCCOCCOC)S(C)(=O)=O)c(C3CC3)cc12.

What is the InChIKey of N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide?

The InChIKey is ZICUAEVQEPWDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FNO8S/c1-4-27(33)29-25-19-24(21-5-6-21)26(20-28(25)40-30(29)22-7-9-23(31)10-8-22)32(41(3,34)35)11-12-37-15-16-39-18-17-38-14-13-36-2/h7-10,19-21H,4-6,11-18H2,1-3H3.

What are the key properties of N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide?

N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide has a molecular weight of 591.70 g/mol, XLogP of 5.17, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyclopropyl-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 158180134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).