5-[3-(1,2-benzoxazol-3-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C31H24FN3O5S — CID 71138953

About 5-[3-(1,2-benzoxazol-3-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[3-(1,2-benzoxazol-3-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 71138953) has the molecular formula C31H24FN3O5S and a molecular weight of 569.61 g/mol. Its IUPAC name is 5-[3-(1,2-benzoxazol-3-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(1,2-benzoxazol-3-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 71138953
• Molecular Formula: C31H24FN3O5S
• Molecular Weight: 569.61 g/mol
• Exact Mass: 569.14
• IUPAC Name: 5-[3-(1,2-benzoxazol-3-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(-c2noc3ccccc23)c1
• InChI: InChI=1S/C31H24FN3O5S/c1-3-41(37,38)35-25-17-27-24(28(31(36)33-2)30(39-27)18-11-13-21(32)14-12-18)16-23(25)19-7-6-8-20(15-19)29-22-9-4-5-10-26(22)40-34-29/h4-17,35H,3H2,1-2H3,(H,33,36)
• InChIKey: SNRWLRANERQTMT-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 114.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.61
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,2-benzoxazol-3-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[3-(1,2-benzoxazol-3-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 71138953) is 5-[3-(1,2-benzoxazol-3-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[3-(1,2-benzoxazol-3-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[3-(1,2-benzoxazol-3-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(-c2noc3ccccc23)c1.

What is the InChIKey of 5-[3-(1,2-benzoxazol-3-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is SNRWLRANERQTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN3O5S/c1-3-41(37,38)35-25-17-27-24(28(31(36)33-2)30(39-27)18-11-13-21(32)14-12-18)16-23(25)19-7-6-8-20(15-19)29-22-9-4-5-10-26(22)40-34-29/h4-17,35H,3H2,1-2H3,(H,33,36).

What are the key properties of 5-[3-(1,2-benzoxazol-3-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

5-[3-(1,2-benzoxazol-3-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 569.61 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(1,2-benzoxazol-3-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71138953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).