N-[2-(1-aminoisoquinolin-7-yl)oxy-5-fluorophenyl]-4-(2-sulfamoylphenyl)benzamide

C28H21FN4O4S — CID 10143087

IUPACN-[2-(1-aminoisoquinolin-7-yl)oxy-5-fluorophenyl]-4-(2-sulfamoylphenyl)benzamide
SMILESNc1nccc2ccc(Oc3ccc(F)cc3NC(=O)c3ccc(-c4ccccc4S(N)(=O)=O)cc3)cc12
InChIInChI=1S/C28H21FN4O4S/c29-20-10-12-25(37-21-11-9-18-13-14-32-27(30)23(18)16-21)24(15-20)33-28(34)19-7-5-17(6-8-19)22-3-1-2-4-26(22)38(31,35)36/h1-16H,(H2,30,32)(H,33,34)(H2,31,35,36)
InChIKeyIJWFYXNPCKRWPH-UHFFFAOYSA-N
MW528.57 g/mol
LogP5.32
Rot. Bonds6

About N-[2-(1-aminoisoquinolin-7-yl)oxy-5-fluorophenyl]-4-(2-sulfamoylphenyl)benzamide

N-[2-(1-aminoisoquinolin-7-yl)oxy-5-fluorophenyl]-4-(2-sulfamoylphenyl)benzamide (PubChem CID 10143087) has the molecular formula C28H21FN4O4S and a molecular weight of 528.57 g/mol. Its IUPAC name is N-[2-(1-aminoisoquinolin-7-yl)oxy-5-fluorophenyl]-4-(2-sulfamoylphenyl)benzamide.

Molecular Properties

Compound NameN-[2-(1-aminoisoquinolin-7-yl)oxy-5-fluorophenyl]-4-(2-sulfamoylphenyl)benzamide
PubChem CID10143087
Molecular FormulaC28H21FN4O4S
Molecular Weight528.57 g/mol
Exact Mass528.13
IUPAC NameN-[2-(1-aminoisoquinolin-7-yl)oxy-5-fluorophenyl]-4-(2-sulfamoylphenyl)benzamide
SMILESNc1nccc2ccc(Oc3ccc(F)cc3NC(=O)c3ccc(-c4ccccc4S(N)(=O)=O)cc3)cc12
InChIInChI=1S/C28H21FN4O4S/c29-20-10-12-25(37-21-11-9-18-13-14-32-27(30)23(18)16-21)24(15-20)33-28(34)19-7-5-17(6-8-19)22-3-1-2-4-26(22)38(31,35)36/h1-16H,(H2,30,32)(H,33,34)(H2,31,35,36)
InChIKeyIJWFYXNPCKRWPH-UHFFFAOYSA-N
XLogP5.32
TPSA137.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2''-Sulfamoyl-biphenyl-4-carboxylic acid [2-(1-amino-isoquinolin-7-yloxy)-phenyl]-amide
CID 9957994
2-{2-[2-(1-Amino-isoquinolin-7-yloxy)-1-methyl-ethyl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-benzenesulfonamide
CID 44290403
2-{2-[2-(1-Amino-isoquinolin-7-yloxy)-ethyl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-benzenesulfonamide
CID 44290431
2-{2-[1-(1-Amino-isoquinolin-7-yloxymethyl)-2-phenyl-ethyl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-benzenesulfonamide
CID 44290444
2-{2-[2-(1-Amino-isoquinolin-7-yloxy)-1-phenyl-ethyl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-benzenesulfonamide
CID 44290445
2''-Sulfamoyl-biphenyl-4-carboxylic acid [2-(1-amino-isoquinolin-7-yloxy)-5-methanesulfonyl-phenyl]-amide
CID 18727923
N-[2-(1-Amino-7-isoquinolinyloxy)-5-(trifluoromethyl)phenyl]-2'-sulfamoylbiphenyl-4-carboxamide
CID 18727924
4-[2-(tert-butylsulfamoyl)phenyl]-N-[2-isoquinolin-7-yloxy-5-(trifluoromethyl)phenyl]benzamide
CID 22596343
4-[2-(tert-butylsulfamoyl)phenyl]-N-(5-fluoro-2-isoquinolin-7-yloxyphenyl)benzamide
CID 22596359
4-[4-[[4-[2-(dimethylsulfamoyl)anilino]-5-fluoropyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
CID 25160008
4-[[2-amino-5-[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]-3-pyridinyl]oxymethyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 58886011
amino 2-[4-[[(E)-3-(1-aminoisoquinolin-7-yl)-2-fluorobut-2-enoyl]amino]-3-methoxyphenyl]benzenesulfinate
CID 59895096

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-aminoisoquinolin-7-yl)oxy-5-fluorophenyl]-4-(2-sulfamoylphenyl)benzamide?
The IUPAC name of N-[2-(1-aminoisoquinolin-7-yl)oxy-5-fluorophenyl]-4-(2-sulfamoylphenyl)benzamide (CID 10143087) is N-[2-(1-aminoisoquinolin-7-yl)oxy-5-fluorophenyl]-4-(2-sulfamoylphenyl)benzamide.
What is the SMILES notation for N-[2-(1-aminoisoquinolin-7-yl)oxy-5-fluorophenyl]-4-(2-sulfamoylphenyl)benzamide?
The canonical SMILES for N-[2-(1-aminoisoquinolin-7-yl)oxy-5-fluorophenyl]-4-(2-sulfamoylphenyl)benzamide is Nc1nccc2ccc(Oc3ccc(F)cc3NC(=O)c3ccc(-c4ccccc4S(N)(=O)=O)cc3)cc12.
What is the InChIKey of N-[2-(1-aminoisoquinolin-7-yl)oxy-5-fluorophenyl]-4-(2-sulfamoylphenyl)benzamide?
The InChIKey is IJWFYXNPCKRWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O4S/c29-20-10-12-25(37-21-11-9-18-13-14-32-27(30)23(18)16-21)24(15-20)33-28(34)19-7-5-17(6-8-19)22-3-1-2-4-26(22)38(31,35)36/h1-16H,(H2,30,32)(H,33,34)(H2,31,35,36).
What are the key properties of N-[2-(1-aminoisoquinolin-7-yl)oxy-5-fluorophenyl]-4-(2-sulfamoylphenyl)benzamide?
N-[2-(1-aminoisoquinolin-7-yl)oxy-5-fluorophenyl]-4-(2-sulfamoylphenyl)benzamide has a molecular weight of 528.57 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-aminoisoquinolin-7-yl)oxy-5-fluorophenyl]-4-(2-sulfamoylphenyl)benzamide is sourced from PubChem (CID 10143087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).