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

C33H27F2N3O6S — CID 71139939

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

6-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-5-(1-hydroxyethyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 71139939) has the molecular formula C33H27F2N3O6S and a molecular weight of 631.66 g/mol. Its IUPAC name is 6-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-5-(1-hydroxyethyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-5-(1-hydroxyethyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 71139939
• Molecular Formula: C33H27F2N3O6S
• Molecular Weight: 631.66 g/mol
• Exact Mass: 631.16
• IUPAC Name: 6-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-5-(1-hydroxyethyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cc(-c2nc3c(F)cccc3o2)cc(C(C)O)c1
• InChI: InChI=1S/C33H27F2N3O6S/c1-4-45(41,42)38-26-16-28-24(29(32(40)36-3)31(43-28)18-8-10-22(34)11-9-18)15-23(26)20-12-19(17(2)39)13-21(14-20)33-37-30-25(35)6-5-7-27(30)44-33/h5-17,38-39H,4H2,1-3H3,(H,36,40)
• InChIKey: KUTCLWFQYWPZLC-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 134.67 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	631.66
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-5-(1-hydroxyethyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 71139939) is 6-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-5-(1-hydroxyethyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 6-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-5-(1-hydroxyethyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cc(-c2nc3c(F)cccc3o2)cc(C(C)O)c1.

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

The InChIKey is KUTCLWFQYWPZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N3O6S/c1-4-45(41,42)38-26-16-28-24(29(32(40)36-3)31(43-28)18-8-10-22(34)11-9-18)15-23(26)20-12-19(17(2)39)13-21(14-20)33-37-30-25(35)6-5-7-27(30)44-33/h5-17,38-39H,4H2,1-3H3,(H,36,40).

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

6-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-5-(1-hydroxyethyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 631.66 g/mol, XLogP of 7.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(ethylsulfonylamino)-5-[3-(4-fluoro-1,3-benzoxazol-2-yl)-5-(1-hydroxyethyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71139939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).