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

C30H28F2N4O5S — CID 138488585

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

6-(ethylsulfonylamino)-5-[1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 138488585) has the molecular formula C30H28F2N4O5S and a molecular weight of 594.64 g/mol. Its IUPAC name is 6-(ethylsulfonylamino)-5-[1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-(ethylsulfonylamino)-5-[1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 138488585
• Molecular Formula: C30H28F2N4O5S
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.17
• IUPAC Name: 6-(ethylsulfonylamino)-5-[1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1C1CCCN(c2nc3cc(F)ccc3o2)C1
• InChI: InChI=1S/C30H28F2N4O5S/c1-3-42(38,39)35-23-15-26-22(27(29(37)33-2)28(40-26)17-6-8-19(31)9-7-17)14-21(23)18-5-4-12-36(16-18)30-34-24-13-20(32)10-11-25(24)41-30/h6-11,13-15,18,35H,3-5,12,16H2,1-2H3,(H,33,37)
• InChIKey: NYALUXKZAQBVQB-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 117.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-(ethylsulfonylamino)-5-[1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 138488585) is 6-(ethylsulfonylamino)-5-[1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 6-(ethylsulfonylamino)-5-[1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1C1CCCN(c2nc3cc(F)ccc3o2)C1.

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

The InChIKey is NYALUXKZAQBVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O5S/c1-3-42(38,39)35-23-15-26-22(27(29(37)33-2)28(40-26)17-6-8-19(31)9-7-17)14-21(23)18-5-4-12-36(16-18)30-34-24-13-20(32)10-11-25(24)41-30/h6-11,13-15,18,35H,3-5,12,16H2,1-2H3,(H,33,37).

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

6-(ethylsulfonylamino)-5-[1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 594.64 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(ethylsulfonylamino)-5-[1-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-3-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 138488585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).