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

C35H30F2N4O5S — CID 121332816

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

6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 121332816) has the molecular formula C35H30F2N4O5S and a molecular weight of 656.71 g/mol. Its IUPAC name is 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-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)ethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 121332816
• Molecular Formula: C35H30F2N4O5S
• Molecular Weight: 656.71 g/mol
• Exact Mass: 656.19
• IUPAC Name: 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-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](C)c3ccc(F)cc3)c(=O)c2c1
• InChI: InChI=1S/C35H30F2N4O5S/c1-5-47(44,45)40-30-18-31-28(32(34(42)38-4)33(46-31)22-8-13-25(37)14-9-22)17-26(30)23-10-15-29-27(16-23)35(43)41(20(3)39-29)19(2)21-6-11-24(36)12-7-21/h6-19,40H,5H2,1-4H3,(H,38,42)/t19-/m1/s1
• InChIKey: OKBOYFMNUVFYEX-LJQANCHMSA-N
• XLogP: 6.79
• TPSA: 123.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.71
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-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)ethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide (CID 121332816) is 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-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)ethyl]-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)ethyl]-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](C)c3ccc(F)cc3)c(=O)c2c1.

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

The InChIKey is OKBOYFMNUVFYEX-LJQANCHMSA-N. The full InChI is InChI=1S/C35H30F2N4O5S/c1-5-47(44,45)40-30-18-31-28(32(34(42)38-4)33(46-31)22-8-13-25(37)14-9-22)17-26(30)23-10-15-29-27(16-23)35(43)41(20(3)39-29)19(2)21-6-11-24(36)12-7-21/h6-19,40H,5H2,1-4H3,(H,38,42)/t19-/m1/s1.

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

6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 656.71 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 121332816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).