(E)-3-(1-aminoisoquinolin-7-yl)-N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-2-fluorobut-2-enamide

C25H20ClFN4O3S — CID 10029343

About (E)-3-(1-aminoisoquinolin-7-yl)-N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-2-fluorobut-2-enamide

(E)-3-(1-aminoisoquinolin-7-yl)-N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-2-fluorobut-2-enamide (PubChem CID 10029343) has the molecular formula C25H20ClFN4O3S and a molecular weight of 510.98 g/mol. Its IUPAC name is (E)-3-(1-aminoisoquinolin-7-yl)-N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-2-fluorobut-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(1-aminoisoquinolin-7-yl)-N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-2-fluorobut-2-enamide
• PubChem CID: 10029343
• Molecular Formula: C25H20ClFN4O3S
• Molecular Weight: 510.98 g/mol
• Exact Mass: 510.09
• IUPAC Name: (E)-3-(1-aminoisoquinolin-7-yl)-N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-2-fluorobut-2-enamide
• SMILES: C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Cl)c1ccc2ccnc(N)c2c1
• InChI: InChI=1S/C25H20ClFN4O3S/c1-14(16-7-6-15-10-11-30-24(28)19(15)12-16)23(27)25(32)31-21-9-8-17(13-20(21)26)18-4-2-3-5-22(18)35(29,33)34/h2-13H,1H3,(H2,28,30)(H,31,32)(H2,29,33,34)/b23-14+
• InChIKey: PZQXOASUPDYJBC-OEAKJJBVSA-N
• XLogP: 5.12
• TPSA: 128.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.98
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-aminoisoquinolin-7-yl)-N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-2-fluorobut-2-enamide?

The IUPAC name of (E)-3-(1-aminoisoquinolin-7-yl)-N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-2-fluorobut-2-enamide (CID 10029343) is (E)-3-(1-aminoisoquinolin-7-yl)-N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-2-fluorobut-2-enamide.

What is the SMILES notation for (E)-3-(1-aminoisoquinolin-7-yl)-N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-2-fluorobut-2-enamide?

The canonical SMILES for (E)-3-(1-aminoisoquinolin-7-yl)-N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-2-fluorobut-2-enamide is C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Cl)c1ccc2ccnc(N)c2c1.

What is the InChIKey of (E)-3-(1-aminoisoquinolin-7-yl)-N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-2-fluorobut-2-enamide?

The InChIKey is PZQXOASUPDYJBC-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H20ClFN4O3S/c1-14(16-7-6-15-10-11-30-24(28)19(15)12-16)23(27)25(32)31-21-9-8-17(13-20(21)26)18-4-2-3-5-22(18)35(29,33)34/h2-13H,1H3,(H2,28,30)(H,31,32)(H2,29,33,34)/b23-14+.

What are the key properties of (E)-3-(1-aminoisoquinolin-7-yl)-N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-2-fluorobut-2-enamide?

(E)-3-(1-aminoisoquinolin-7-yl)-N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-2-fluorobut-2-enamide has a molecular weight of 510.98 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(1-aminoisoquinolin-7-yl)-N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-2-fluorobut-2-enamide is sourced from PubChem (CID 10029343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).