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

C25H20F2N4O3S — CID 10323469

IUPAC(E)-3-(1-aminoisoquinolin-7-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)c1ccc2ccnc(N)c2c1
InChIInChI=1S/C25H20F2N4O3S/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+
InChIKeyFLCBADIIGVYFAJ-OEAKJJBVSA-N
MW494.52 g/mol
LogP4.61
Rot. Bonds5

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

(E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide (PubChem CID 10323469) has the molecular formula C25H20F2N4O3S and a molecular weight of 494.52 g/mol. Its IUPAC name is (E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide
PubChem CID10323469
Molecular FormulaC25H20F2N4O3S
Molecular Weight494.52 g/mol
Exact Mass494.12
IUPAC Name(E)-3-(1-aminoisoquinolin-7-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)c1ccc2ccnc(N)c2c1
InChIInChI=1S/C25H20F2N4O3S/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+
InChIKeyFLCBADIIGVYFAJ-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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Related Compounds

(E)-2-fluoro-3-[3-(N'-methylcarbamimidoyl)phenyl]-N-[4-(3-sulfamoyl-4-pyridinyl)phenyl]but-2-enamide
CID 44304970
(E)-3-(1-aminoisoquinolin-7-yl)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-2-fluorobut-2-enamide
CID 9829120
(E)-3-(1-aminoisoquinolin-7-yl)-N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-2-fluorobut-2-enamide
CID 10029343
(E)-3-(3-Carbamimidoyl-phenyl)-2-pyridin-4-yl-N-(2''-sulfamoyl-biphenyl-4-yl)-acrylamide
CID 44284754
(E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]but-2-enamide
CID 44304949
(E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 44304983
N-(3-(3-Aminoisoquinolin-7-yl)-2,4-difluorophenyl)propane-1-sulfonamide
CID 70696122
(1R)-N-(4-fluoroisoquinolin-6-yl)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 142446822
(1R)-2-[4-(pyridin-2-ylsulfamoyl)phenyl]-N-[4-(trifluoromethyl)isoquinolin-6-yl]cyclopropane-1-carboxamide
CID 146477976
(1R)-2-[4-[(5-fluoro-2-pyridinyl)sulfamoyl]phenyl]-N-(4-methylisoquinolin-6-yl)cyclopropane-1-carboxamide
CID 165437009
(Z)-3-(4-aminoquinazolin-6-yl)-2-fluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 22458368
(Z)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[4-(2-sulfamoylphenyl)phenyl]but-2-enamide
CID 22458381

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide?
The IUPAC name of (E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide (CID 10323469) is (E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide.
What is the SMILES notation for (E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide?
The canonical SMILES for (E)-3-(1-aminoisoquinolin-7-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)c1ccc2ccnc(N)c2c1.
What is the InChIKey of (E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide?
The InChIKey is FLCBADIIGVYFAJ-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H20F2N4O3S/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)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide?
(E)-3-(1-aminoisoquinolin-7-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-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]but-2-enamide is sourced from PubChem (CID 10323469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).