6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-7-yl]-N-methyl-1-benzofuran-3-carboxamide

C34H27F2N3O5S — CID 121332842

About 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-7-yl]-N-methyl-1-benzofuran-3-carboxamide

6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-7-yl]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 121332842) has the molecular formula C34H27F2N3O5S and a molecular weight of 627.67 g/mol. Its IUPAC name is 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-7-yl]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-7-yl]-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 121332842
• Molecular Formula: C34H27F2N3O5S
• Molecular Weight: 627.67 g/mol
• Exact Mass: 627.16
• IUPAC Name: 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-7-yl]-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc2ccn(Cc3ccc(F)cc3)c(=O)c2c1
• InChI: InChI=1S/C34H27F2N3O5S/c1-3-45(42,43)38-29-18-30-28(31(33(40)37-2)32(44-30)22-8-12-25(36)13-9-22)17-26(29)23-7-6-21-14-15-39(34(41)27(21)16-23)19-20-4-10-24(35)11-5-20/h4-18,38H,3,19H2,1-2H3,(H,37,40)
• InChIKey: XRHGBQLWPSVJLO-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 110.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.67
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-7-yl]-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-7-yl]-N-methyl-1-benzofuran-3-carboxamide (CID 121332842) is 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-7-yl]-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-7-yl]-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-7-yl]-N-methyl-1-benzofuran-3-carboxamide is CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc2ccn(Cc3ccc(F)cc3)c(=O)c2c1.

What is the InChIKey of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-7-yl]-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is XRHGBQLWPSVJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F2N3O5S/c1-3-45(42,43)38-29-18-30-28(31(33(40)37-2)32(44-30)22-8-12-25(36)13-9-22)17-26(29)23-7-6-21-14-15-39(34(41)27(21)16-23)19-20-4-10-24(35)11-5-20/h4-18,38H,3,19H2,1-2H3,(H,37,40).

What are the key properties of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-7-yl]-N-methyl-1-benzofuran-3-carboxamide?

6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-7-yl]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 627.67 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-7-yl]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 121332842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).