N'-[1-[2-(cyanomethoxy)-5-fluoro-4-(3-fluorophenyl)phenyl]-2-oxoquinolin-6-yl]sulfonyl-3-oxopropanimidamide

C26H18F2N4O5S — CID 123931154

About N'-[1-[2-(cyanomethoxy)-5-fluoro-4-(3-fluorophenyl)phenyl]-2-oxoquinolin-6-yl]sulfonyl-3-oxopropanimidamide

N'-[1-[2-(cyanomethoxy)-5-fluoro-4-(3-fluorophenyl)phenyl]-2-oxoquinolin-6-yl]sulfonyl-3-oxopropanimidamide (PubChem CID 123931154) has the molecular formula C26H18F2N4O5S and a molecular weight of 536.52 g/mol. Its IUPAC name is N'-[1-[2-(cyanomethoxy)-5-fluoro-4-(3-fluorophenyl)phenyl]-2-oxoquinolin-6-yl]sulfonyl-3-oxopropanimidamide.

Molecular Properties

• Compound Name: N'-[1-[2-(cyanomethoxy)-5-fluoro-4-(3-fluorophenyl)phenyl]-2-oxoquinolin-6-yl]sulfonyl-3-oxopropanimidamide
• PubChem CID: 123931154
• Molecular Formula: C26H18F2N4O5S
• Molecular Weight: 536.52 g/mol
• Exact Mass: 536.10
• IUPAC Name: N'-[1-[2-(cyanomethoxy)-5-fluoro-4-(3-fluorophenyl)phenyl]-2-oxoquinolin-6-yl]sulfonyl-3-oxopropanimidamide
• SMILES: N#CCOc1cc(-c2cccc(F)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)N=C(N)CC=O)ccc21
• InChI: InChI=1S/C26H18F2N4O5S/c27-18-3-1-2-16(12-18)20-14-24(37-11-9-29)23(15-21(20)28)32-22-6-5-19(13-17(22)4-7-26(32)34)38(35,36)31-25(30)8-10-33/h1-7,10,12-15H,8,11H2,(H2,30,31)
• InChIKey: SUGPTRVHUBIANZ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 144.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.52
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[1-[2-(cyanomethoxy)-5-fluoro-4-(3-fluorophenyl)phenyl]-2-oxoquinolin-6-yl]sulfonyl-3-oxopropanimidamide?

The IUPAC name of N'-[1-[2-(cyanomethoxy)-5-fluoro-4-(3-fluorophenyl)phenyl]-2-oxoquinolin-6-yl]sulfonyl-3-oxopropanimidamide (CID 123931154) is N'-[1-[2-(cyanomethoxy)-5-fluoro-4-(3-fluorophenyl)phenyl]-2-oxoquinolin-6-yl]sulfonyl-3-oxopropanimidamide.

What is the SMILES notation for N'-[1-[2-(cyanomethoxy)-5-fluoro-4-(3-fluorophenyl)phenyl]-2-oxoquinolin-6-yl]sulfonyl-3-oxopropanimidamide?

The canonical SMILES for N'-[1-[2-(cyanomethoxy)-5-fluoro-4-(3-fluorophenyl)phenyl]-2-oxoquinolin-6-yl]sulfonyl-3-oxopropanimidamide is N#CCOc1cc(-c2cccc(F)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)N=C(N)CC=O)ccc21.

What is the InChIKey of N'-[1-[2-(cyanomethoxy)-5-fluoro-4-(3-fluorophenyl)phenyl]-2-oxoquinolin-6-yl]sulfonyl-3-oxopropanimidamide?

The InChIKey is SUGPTRVHUBIANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N4O5S/c27-18-3-1-2-16(12-18)20-14-24(37-11-9-29)23(15-21(20)28)32-22-6-5-19(13-17(22)4-7-26(32)34)38(35,36)31-25(30)8-10-33/h1-7,10,12-15H,8,11H2,(H2,30,31).

What are the key properties of N'-[1-[2-(cyanomethoxy)-5-fluoro-4-(3-fluorophenyl)phenyl]-2-oxoquinolin-6-yl]sulfonyl-3-oxopropanimidamide?

N'-[1-[2-(cyanomethoxy)-5-fluoro-4-(3-fluorophenyl)phenyl]-2-oxoquinolin-6-yl]sulfonyl-3-oxopropanimidamide has a molecular weight of 536.52 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[2-(cyanomethoxy)-5-fluoro-4-(3-fluorophenyl)phenyl]-2-oxoquinolin-6-yl]sulfonyl-3-oxopropanimidamide is sourced from PubChem (CID 123931154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).