4-[2-(tert-butylsulfamoyl)phenyl]-N-(5-fluoro-2-isoquinolin-7-yloxyphenyl)benzamide

C32H28FN3O4S — CID 22596359

IUPAC4-[2-(tert-butylsulfamoyl)phenyl]-N-(5-fluoro-2-isoquinolin-7-yloxyphenyl)benzamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2cc(F)ccc2Oc2ccc3ccncc3c2)cc1
InChIInChI=1S/C32H28FN3O4S/c1-32(2,3)36-41(38,39)30-7-5-4-6-27(30)22-8-10-23(11-9-22)31(37)35-28-19-25(33)13-15-29(28)40-26-14-12-21-16-17-34-20-24(21)18-26/h4-20,36H,1-3H3,(H,35,37)
InChIKeyWIHPRDIUVADSJG-UHFFFAOYSA-N
MW569.66 g/mol
LogP7.16
Rot. Bonds7

About 4-[2-(tert-butylsulfamoyl)phenyl]-N-(5-fluoro-2-isoquinolin-7-yloxyphenyl)benzamide

4-[2-(tert-butylsulfamoyl)phenyl]-N-(5-fluoro-2-isoquinolin-7-yloxyphenyl)benzamide (PubChem CID 22596359) has the molecular formula C32H28FN3O4S and a molecular weight of 569.66 g/mol. Its IUPAC name is 4-[2-(tert-butylsulfamoyl)phenyl]-N-(5-fluoro-2-isoquinolin-7-yloxyphenyl)benzamide.

Molecular Properties

Compound Name4-[2-(tert-butylsulfamoyl)phenyl]-N-(5-fluoro-2-isoquinolin-7-yloxyphenyl)benzamide
PubChem CID22596359
Molecular FormulaC32H28FN3O4S
Molecular Weight569.66 g/mol
Exact Mass569.18
IUPAC Name4-[2-(tert-butylsulfamoyl)phenyl]-N-(5-fluoro-2-isoquinolin-7-yloxyphenyl)benzamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2cc(F)ccc2Oc2ccc3ccncc3c2)cc1
InChIInChI=1S/C32H28FN3O4S/c1-32(2,3)36-41(38,39)30-7-5-4-6-27(30)22-8-10-23(11-9-22)31(37)35-28-19-25(33)13-15-29(28)40-26-14-12-21-16-17-34-20-24(21)18-26/h4-20,36H,1-3H3,(H,35,37)
InChIKeyWIHPRDIUVADSJG-UHFFFAOYSA-N
XLogP7.16
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(tert-butylsulfamoyl)phenyl]-N-(5-fluoro-2-isoquinolin-7-yloxyphenyl)benzamide?
The IUPAC name of 4-[2-(tert-butylsulfamoyl)phenyl]-N-(5-fluoro-2-isoquinolin-7-yloxyphenyl)benzamide (CID 22596359) is 4-[2-(tert-butylsulfamoyl)phenyl]-N-(5-fluoro-2-isoquinolin-7-yloxyphenyl)benzamide.
What is the SMILES notation for 4-[2-(tert-butylsulfamoyl)phenyl]-N-(5-fluoro-2-isoquinolin-7-yloxyphenyl)benzamide?
The canonical SMILES for 4-[2-(tert-butylsulfamoyl)phenyl]-N-(5-fluoro-2-isoquinolin-7-yloxyphenyl)benzamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2cc(F)ccc2Oc2ccc3ccncc3c2)cc1.
What is the InChIKey of 4-[2-(tert-butylsulfamoyl)phenyl]-N-(5-fluoro-2-isoquinolin-7-yloxyphenyl)benzamide?
The InChIKey is WIHPRDIUVADSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN3O4S/c1-32(2,3)36-41(38,39)30-7-5-4-6-27(30)22-8-10-23(11-9-22)31(37)35-28-19-25(33)13-15-29(28)40-26-14-12-21-16-17-34-20-24(21)18-26/h4-20,36H,1-3H3,(H,35,37).
What are the key properties of 4-[2-(tert-butylsulfamoyl)phenyl]-N-(5-fluoro-2-isoquinolin-7-yloxyphenyl)benzamide?
4-[2-(tert-butylsulfamoyl)phenyl]-N-(5-fluoro-2-isoquinolin-7-yloxyphenyl)benzamide has a molecular weight of 569.66 g/mol, XLogP of 7.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(tert-butylsulfamoyl)phenyl]-N-(5-fluoro-2-isoquinolin-7-yloxyphenyl)benzamide is sourced from PubChem (CID 22596359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).