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

C26H23FN4O4S — CID 142012285

IUPAC(E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-methoxy-4-(2-sulfamoylphenyl)phenyl]but-2-enamide
SMILESCOc1cc(-c2ccccc2S(N)(=O)=O)ccc1NC(=O)/C(F)=C(/C)c1ccc2ccnc(N)c2c1
InChIInChI=1S/C26H23FN4O4S/c1-15(17-8-7-16-11-12-30-25(28)20(16)13-17)24(27)26(32)31-21-10-9-18(14-22(21)35-2)19-5-3-4-6-23(19)36(29,33)34/h3-14H,1-2H3,(H2,28,30)(H,31,32)(H2,29,33,34)/b24-15+
InChIKeyRKUDWAUHESIIMF-BUVRLJJBSA-N
MW506.56 g/mol
LogP4.48
Rot. Bonds6

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

(E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-methoxy-4-(2-sulfamoylphenyl)phenyl]but-2-enamide (PubChem CID 142012285) has the molecular formula C26H23FN4O4S and a molecular weight of 506.56 g/mol. Its IUPAC name is (E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-methoxy-4-(2-sulfamoylphenyl)phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-methoxy-4-(2-sulfamoylphenyl)phenyl]but-2-enamide
PubChem CID142012285
Molecular FormulaC26H23FN4O4S
Molecular Weight506.56 g/mol
Exact Mass506.14
IUPAC Name(E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-methoxy-4-(2-sulfamoylphenyl)phenyl]but-2-enamide
SMILESCOc1cc(-c2ccccc2S(N)(=O)=O)ccc1NC(=O)/C(F)=C(/C)c1ccc2ccnc(N)c2c1
InChIInChI=1S/C26H23FN4O4S/c1-15(17-8-7-16-11-12-30-25(28)20(16)13-17)24(27)26(32)31-21-10-9-18(14-22(21)35-2)19-5-3-4-6-23(19)36(29,33)34/h3-14H,1-2H3,(H2,28,30)(H,31,32)(H2,29,33,34)/b24-15+
InChIKeyRKUDWAUHESIIMF-BUVRLJJBSA-N
XLogP4.48
TPSA137.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-methoxy-4-(2-sulfamoylphenyl)phenyl]but-2-enamide?
The IUPAC name of (E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-methoxy-4-(2-sulfamoylphenyl)phenyl]but-2-enamide (CID 142012285) is (E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-methoxy-4-(2-sulfamoylphenyl)phenyl]but-2-enamide.
What is the SMILES notation for (E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-methoxy-4-(2-sulfamoylphenyl)phenyl]but-2-enamide?
The canonical SMILES for (E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-methoxy-4-(2-sulfamoylphenyl)phenyl]but-2-enamide is COc1cc(-c2ccccc2S(N)(=O)=O)ccc1NC(=O)/C(F)=C(/C)c1ccc2ccnc(N)c2c1.
What is the InChIKey of (E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-methoxy-4-(2-sulfamoylphenyl)phenyl]but-2-enamide?
The InChIKey is RKUDWAUHESIIMF-BUVRLJJBSA-N. The full InChI is InChI=1S/C26H23FN4O4S/c1-15(17-8-7-16-11-12-30-25(28)20(16)13-17)24(27)26(32)31-21-10-9-18(14-22(21)35-2)19-5-3-4-6-23(19)36(29,33)34/h3-14H,1-2H3,(H2,28,30)(H,31,32)(H2,29,33,34)/b24-15+.
What are the key properties of (E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-methoxy-4-(2-sulfamoylphenyl)phenyl]but-2-enamide?
(E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-methoxy-4-(2-sulfamoylphenyl)phenyl]but-2-enamide has a molecular weight of 506.56 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-aminoisoquinolin-7-yl)-2-fluoro-N-[2-methoxy-4-(2-sulfamoylphenyl)phenyl]but-2-enamide is sourced from PubChem (CID 142012285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).