6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide

C36H32F2N4O6S — CID 121332843

About 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide

6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 121332843) has the molecular formula C36H32F2N4O6S and a molecular weight of 686.74 g/mol. Its IUPAC name is 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 121332843
• Molecular Formula: C36H32F2N4O6S
• Molecular Weight: 686.74 g/mol
• Exact Mass: 686.20
• IUPAC Name: 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc2nc(C)n([C@H](CCO)c3ccc(F)cc3)c(=O)c2c1
• InChI: InChI=1S/C36H32F2N4O6S/c1-4-49(46,47)41-30-19-32-28(33(35(44)39-3)34(48-32)22-7-12-25(38)13-8-22)18-26(30)23-9-14-29-27(17-23)36(45)42(20(2)40-29)31(15-16-43)21-5-10-24(37)11-6-21/h5-14,17-19,31,41,43H,4,15-16H2,1-3H3,(H,39,44)/t31-/m1/s1
• InChIKey: DCMOISGXTQRYPR-WJOKGBTCSA-N
• XLogP: 6.16
• TPSA: 143.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.74
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide (CID 121332843) is 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide is CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc2nc(C)n([C@H](CCO)c3ccc(F)cc3)c(=O)c2c1.

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

The InChIKey is DCMOISGXTQRYPR-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H32F2N4O6S/c1-4-49(46,47)41-30-19-32-28(33(35(44)39-3)34(48-32)22-7-12-25(38)13-8-22)18-26(30)23-9-14-29-27(17-23)36(45)42(20(2)40-29)31(15-16-43)21-5-10-24(37)11-6-21/h5-14,17-19,31,41,43H,4,15-16H2,1-3H3,(H,39,44)/t31-/m1/s1.

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

6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 686.74 g/mol, XLogP of 6.16, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 121332843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).