[4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate

C42H37F2N3O10S2 — CID 87383705

About [4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate

[4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate (PubChem CID 87383705) has the molecular formula C42H37F2N3O10S2 and a molecular weight of 845.90 g/mol. Its IUPAC name is [4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate
• PubChem CID: 87383705
• Molecular Formula: C42H37F2N3O10S2
• Molecular Weight: 845.90 g/mol
• Exact Mass: 845.19
• IUPAC Name: [4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CS(=O)(=O)NCC(O)CCOS(=O)(=O)c3ccc(C)cc3)c(-c3ccc(OC)c(-c4nc5c(F)cccc5o4)c3)cc12
• InChI: InChI=1S/C42H37F2N3O10S2/c1-24-7-14-30(15-8-24)59(52,53)55-18-17-29(48)22-46-58(50,51)23-27-20-37-32(38(41(49)45-2)40(56-37)25-9-12-28(43)13-10-25)21-31(27)26-11-16-35(54-3)33(19-26)42-47-39-34(44)5-4-6-36(39)57-42/h4-16,19-21,29,46,48H,17-18,22-23H2,1-3H3,(H,45,49)
• InChIKey: PTLPWGOWNFDVJY-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 187.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.90
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate?

The IUPAC name of [4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate (CID 87383705) is [4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate?

The canonical SMILES for [4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(CS(=O)(=O)NCC(O)CCOS(=O)(=O)c3ccc(C)cc3)c(-c3ccc(OC)c(-c4nc5c(F)cccc5o4)c3)cc12.

What is the InChIKey of [4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate?

The InChIKey is PTLPWGOWNFDVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37F2N3O10S2/c1-24-7-14-30(15-8-24)59(52,53)55-18-17-29(48)22-46-58(50,51)23-27-20-37-32(38(41(49)45-2)40(56-37)25-9-12-28(43)13-10-25)21-31(27)26-11-16-35(54-3)33(19-26)42-47-39-34(44)5-4-6-36(39)57-42/h4-16,19-21,29,46,48H,17-18,22-23H2,1-3H3,(H,45,49).

What are the key properties of [4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate?

[4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate has a molecular weight of 845.90 g/mol, XLogP of 7.11, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-4-methoxyphenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]methylsulfonylamino]-3-hydroxybutyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87383705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).