2-(1-aminoisoquinolin-7-yl)oxy-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide

C29H23FN4O4S — CID 70103776

IUPAC2-(1-aminoisoquinolin-7-yl)oxy-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide
SMILESNc1nccc2ccc(OC(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)c3ccccc3)cc12
InChIInChI=1S/C29H23FN4O4S/c30-24-16-20(22-8-4-5-9-26(22)39(32,36)37)11-13-25(24)34-29(35)27(19-6-2-1-3-7-19)38-21-12-10-18-14-15-33-28(31)23(18)17-21/h1-17,27H,(H2,31,33)(H,34,35)(H2,32,36,37)
InChIKeyIXNQMSZJMZRSMI-UHFFFAOYSA-N
MW542.59 g/mol
LogP5.03
Rot. Bonds7

About 2-(1-aminoisoquinolin-7-yl)oxy-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide

2-(1-aminoisoquinolin-7-yl)oxy-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide (PubChem CID 70103776) has the molecular formula C29H23FN4O4S and a molecular weight of 542.59 g/mol. Its IUPAC name is 2-(1-aminoisoquinolin-7-yl)oxy-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-(1-aminoisoquinolin-7-yl)oxy-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide
PubChem CID70103776
Molecular FormulaC29H23FN4O4S
Molecular Weight542.59 g/mol
Exact Mass542.14
IUPAC Name2-(1-aminoisoquinolin-7-yl)oxy-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide
SMILESNc1nccc2ccc(OC(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)c3ccccc3)cc12
InChIInChI=1S/C29H23FN4O4S/c30-24-16-20(22-8-4-5-9-26(22)39(32,36)37)11-13-25(24)34-29(35)27(19-6-2-1-3-7-19)38-21-12-10-18-14-15-33-28(31)23(18)17-21/h1-17,27H,(H2,31,33)(H,34,35)(H2,32,36,37)
InChIKeyIXNQMSZJMZRSMI-UHFFFAOYSA-N
XLogP5.03
TPSA137.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoisoquinolin-7-yl)oxy-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide?
The IUPAC name of 2-(1-aminoisoquinolin-7-yl)oxy-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide (CID 70103776) is 2-(1-aminoisoquinolin-7-yl)oxy-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide.
What is the SMILES notation for 2-(1-aminoisoquinolin-7-yl)oxy-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide?
The canonical SMILES for 2-(1-aminoisoquinolin-7-yl)oxy-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide is Nc1nccc2ccc(OC(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3F)c3ccccc3)cc12.
What is the InChIKey of 2-(1-aminoisoquinolin-7-yl)oxy-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide?
The InChIKey is IXNQMSZJMZRSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O4S/c30-24-16-20(22-8-4-5-9-26(22)39(32,36)37)11-13-25(24)34-29(35)27(19-6-2-1-3-7-19)38-21-12-10-18-14-15-33-28(31)23(18)17-21/h1-17,27H,(H2,31,33)(H,34,35)(H2,32,36,37).
What are the key properties of 2-(1-aminoisoquinolin-7-yl)oxy-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide?
2-(1-aminoisoquinolin-7-yl)oxy-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide has a molecular weight of 542.59 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoisoquinolin-7-yl)oxy-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 70103776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).