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

C32H24F2N4O6S — CID 71139419

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

5-[3-carbamoyl-5-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 71139419) has the molecular formula C32H24F2N4O6S and a molecular weight of 630.63 g/mol. Its IUPAC name is 5-[3-carbamoyl-5-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-carbamoyl-5-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 71139419
• Molecular Formula: C32H24F2N4O6S
• Molecular Weight: 630.63 g/mol
• Exact Mass: 630.14
• IUPAC Name: 5-[3-carbamoyl-5-(4-fluoro-1,3-benzoxazol-2-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-c1cc(C(N)=O)cc(-c2nc3c(F)cccc3o2)c1
• InChI: InChI=1S/C32H24F2N4O6S/c1-3-45(41,42)38-24-15-26-22(27(31(40)36-2)29(43-26)16-7-9-20(33)10-8-16)14-21(24)17-11-18(30(35)39)13-19(12-17)32-37-28-23(34)5-4-6-25(28)44-32/h4-15,38H,3H2,1-2H3,(H2,35,39)(H,36,40)
• InChIKey: QLVGWVAZDKCIQQ-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 157.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.63
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[3-carbamoyl-5-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 71139419) is 5-[3-carbamoyl-5-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 5-[3-carbamoyl-5-(4-fluoro-1,3-benzoxazol-2-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-c1cc(C(N)=O)cc(-c2nc3c(F)cccc3o2)c1.

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

The InChIKey is QLVGWVAZDKCIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F2N4O6S/c1-3-45(41,42)38-24-15-26-22(27(31(40)36-2)29(43-26)16-7-9-20(33)10-8-16)14-21(24)17-11-18(30(35)39)13-19(12-17)32-37-28-23(34)5-4-6-25(28)44-32/h4-15,38H,3H2,1-2H3,(H2,35,39)(H,36,40).

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

5-[3-carbamoyl-5-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 630.63 g/mol, XLogP of 6.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-carbamoyl-5-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71139419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).