(E)-3-(3-aminoisoquinolin-1-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide

C25H20F2N4O3S — CID 139931538

IUPAC(E)-3-(3-aminoisoquinolin-1-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide
SMILESC/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1nc(N)cc2ccccc12
InChIInChI=1S/C25H20F2N4O3S/c1-14(24-18-8-3-2-6-15(18)13-22(28)31-24)23(27)25(32)30-20-11-10-16(12-19(20)26)17-7-4-5-9-21(17)35(29,33)34/h2-13H,1H3,(H2,28,31)(H,30,32)(H2,29,33,34)/b23-14+
InChIKeyUZRLENCXPKWYDS-OEAKJJBVSA-N
MW494.52 g/mol
LogP4.61
Rot. Bonds5

About (E)-3-(3-aminoisoquinolin-1-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide

(E)-3-(3-aminoisoquinolin-1-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide (PubChem CID 139931538) has the molecular formula C25H20F2N4O3S and a molecular weight of 494.52 g/mol. Its IUPAC name is (E)-3-(3-aminoisoquinolin-1-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-aminoisoquinolin-1-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide
PubChem CID139931538
Molecular FormulaC25H20F2N4O3S
Molecular Weight494.52 g/mol
Exact Mass494.12
IUPAC Name(E)-3-(3-aminoisoquinolin-1-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide
SMILESC/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1nc(N)cc2ccccc12
InChIInChI=1S/C25H20F2N4O3S/c1-14(24-18-8-3-2-6-15(18)13-22(28)31-24)23(27)25(32)30-20-11-10-16(12-19(20)26)17-7-4-5-9-21(17)35(29,33)34/h2-13H,1H3,(H2,28,31)(H,30,32)(H2,29,33,34)/b23-14+
InChIKeyUZRLENCXPKWYDS-OEAKJJBVSA-N
XLogP4.61
TPSA128.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminoisoquinolin-1-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide?
The IUPAC name of (E)-3-(3-aminoisoquinolin-1-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide (CID 139931538) is (E)-3-(3-aminoisoquinolin-1-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide.
What is the SMILES notation for (E)-3-(3-aminoisoquinolin-1-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide?
The canonical SMILES for (E)-3-(3-aminoisoquinolin-1-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide is C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1nc(N)cc2ccccc12.
What is the InChIKey of (E)-3-(3-aminoisoquinolin-1-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide?
The InChIKey is UZRLENCXPKWYDS-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H20F2N4O3S/c1-14(24-18-8-3-2-6-15(18)13-22(28)31-24)23(27)25(32)30-20-11-10-16(12-19(20)26)17-7-4-5-9-21(17)35(29,33)34/h2-13H,1H3,(H2,28,31)(H,30,32)(H2,29,33,34)/b23-14+.
What are the key properties of (E)-3-(3-aminoisoquinolin-1-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide?
(E)-3-(3-aminoisoquinolin-1-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide has a molecular weight of 494.52 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminoisoquinolin-1-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide is sourced from PubChem (CID 139931538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).