4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(3-aminophenyl)-3-fluorobenzenesulfonamide

C26H22FN5O3S — CID 138689091

About 4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(3-aminophenyl)-3-fluorobenzenesulfonamide

4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(3-aminophenyl)-3-fluorobenzenesulfonamide (PubChem CID 138689091) has the molecular formula C26H22FN5O3S and a molecular weight of 503.56 g/mol. Its IUPAC name is 4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(3-aminophenyl)-3-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(3-aminophenyl)-3-fluorobenzenesulfonamide
• PubChem CID: 138689091
• Molecular Formula: C26H22FN5O3S
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.14
• IUPAC Name: 4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(3-aminophenyl)-3-fluorobenzenesulfonamide
• SMILES: Nc1cccc(NS(=O)(=O)c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)c3)c(F)c2)c1
• InChI: InChI=1S/C26H22FN5O3S/c27-24-13-20(36(34,35)32-19-3-1-2-18(28)12-19)5-7-21(24)17-11-23(25(29)31-14-17)15-4-6-22-16(10-15)8-9-30-26(22)33/h1-7,10-14,32H,8-9,28H2,(H2,29,31)(H,30,33)
• InChIKey: GRKKCYGTJRMIJI-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 140.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(3-aminophenyl)-3-fluorobenzenesulfonamide?

The IUPAC name of 4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(3-aminophenyl)-3-fluorobenzenesulfonamide (CID 138689091) is 4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(3-aminophenyl)-3-fluorobenzenesulfonamide.

What is the SMILES notation for 4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(3-aminophenyl)-3-fluorobenzenesulfonamide?

The canonical SMILES for 4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(3-aminophenyl)-3-fluorobenzenesulfonamide is Nc1cccc(NS(=O)(=O)c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)c3)c(F)c2)c1.

What is the InChIKey of 4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(3-aminophenyl)-3-fluorobenzenesulfonamide?

The InChIKey is GRKKCYGTJRMIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O3S/c27-24-13-20(36(34,35)32-19-3-1-2-18(28)12-19)5-7-21(24)17-11-23(25(29)31-14-17)15-4-6-22-16(10-15)8-9-30-26(22)33/h1-7,10-14,32H,8-9,28H2,(H2,29,31)(H,30,33).

What are the key properties of 4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(3-aminophenyl)-3-fluorobenzenesulfonamide?

4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(3-aminophenyl)-3-fluorobenzenesulfonamide has a molecular weight of 503.56 g/mol, XLogP of 3.81, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-N-(3-aminophenyl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 138689091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).